(2S)-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide

C55H99N21O11 — CID 121246317

IUPAC(2S)-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide
SMILESCC(NC(=O)[C@@H](NC(=O)C(N)CCCCN)[C@@H](O)CN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1CCC[C@H]1C(=O)NC(Cc1cccnc1)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN
InChIInChI=1S/C55H99N21O11/c1-34(69-53(86)45(43(77)31-61)75-47(80)36(62)15-2-5-21-56)46(79)68-33-44(78)70-40(18-10-25-60)54(87)76-29-13-20-42(76)52(85)74-41(30-35-14-11-26-65-32-35)51(84)73-38(17-4-7-23-58)49(82)72-39(19-12-28-67-55(63)64)50(83)71-37(16-3-6-22-57)48(81)66-27-9-8-24-59/h11,14,19,26,32,34,36-38,40-43,45,77H,2-10,12-13,15-18,20-25,27-31,33,56-62H2,1H3,(H,66,81)(H,68,79)(H,69,86)(H,70,78)(H,71,83)(H,72,82)(H,73,84)(H,74,85)(H,75,80)(H4,63,64,67)/b39-19-/t34?,36?,37-,38-,40+,41?,42-,43-,45-/m0/s1
InChIKeyPUYASGJYFRBFNO-XWEXOPLGSA-N
MW1230.53 g/mol
LogP-7.05
Rot. Bonds44

About (2S)-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide

(2S)-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide (PubChem CID 121246317) has the molecular formula C55H99N21O11 and a molecular weight of 1230.53 g/mol. Its IUPAC name is (2S)-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide
PubChem CID121246317
Molecular FormulaC55H99N21O11
Molecular Weight1230.53 g/mol
Exact Mass1229.78
IUPAC Name(2S)-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide
SMILESCC(NC(=O)[C@@H](NC(=O)C(N)CCCCN)[C@@H](O)CN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1CCC[C@H]1C(=O)NC(Cc1cccnc1)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN
InChIInChI=1S/C55H99N21O11/c1-34(69-53(86)45(43(77)31-61)75-47(80)36(62)15-2-5-21-56)46(79)68-33-44(78)70-40(18-10-25-60)54(87)76-29-13-20-42(76)52(85)74-41(30-35-14-11-26-65-32-35)51(84)73-38(17-4-7-23-58)49(82)72-39(19-12-28-67-55(63)64)50(83)71-37(16-3-6-22-57)48(81)66-27-9-8-24-59/h11,14,19,26,32,34,36-38,40-43,45,77H,2-10,12-13,15-18,20-25,27-31,33,56-62H2,1H3,(H,66,81)(H,68,79)(H,69,86)(H,70,78)(H,71,83)(H,72,82)(H,73,84)(H,74,85)(H,75,80)(H4,63,64,67)/b39-19-/t34?,36?,37-,38-,40+,41?,42-,43-,45-/m0/s1
InChIKeyPUYASGJYFRBFNO-XWEXOPLGSA-N
XLogP-7.05
TPSA561.87 Ų
H-Bond Donors19
H-Bond Acceptors20
Rotatable Bonds44
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001230.53
LogP ≤ 5-7.05
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(4S)-5-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 121246341
(Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(3-fluorophenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid
CID 121246356
(Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(3-carbamoylphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid
CID 121246268
(Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid
CID 121246397
(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[2-amino-6-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]-N-[(2S)-1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 121246320
(Z)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid
CID 121246363
(Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-4-amino-2-[[(2R,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(3-methylphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid
CID 121246371
(Z)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-5-acetamido-2-[[2-[[(2S)-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid
CID 162668584
(2S)-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[6-amino-2-(methylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 121246484
(2S)-N-[1-[[(2S)-6-amino-1-[[(E)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(2R)-5-amino-2-[[2-(2-formamidopropanoylamino)acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide
CID 121246470
(Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-oxobutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-methylphenyl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid
CID 145050529
(2S)-N-[(Z)-5-amino-1-[[(2S)-6-amino-1-[[(Z)-1-amino-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-4-(ethenylamino)-1-oxopent-4-en-2-yl]-1-[(2R)-5-amino-2-[[2-[[(2S)-2-[[(2R)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-6-(methylamino)hexanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide
CID 121246419

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide (CID 121246317) is (2S)-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide is CC(NC(=O)[C@@H](NC(=O)C(N)CCCCN)[C@@H](O)CN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1CCC[C@H]1C(=O)NC(Cc1cccnc1)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN.
What is the InChIKey of (2S)-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide?
The InChIKey is PUYASGJYFRBFNO-XWEXOPLGSA-N. The full InChI is InChI=1S/C55H99N21O11/c1-34(69-53(86)45(43(77)31-61)75-47(80)36(62)15-2-5-21-56)46(79)68-33-44(78)70-40(18-10-25-60)54(87)76-29-13-20-42(76)52(85)74-41(30-35-14-11-26-65-32-35)51(84)73-38(17-4-7-23-58)49(82)72-39(19-12-28-67-55(63)64)50(83)71-37(16-3-6-22-57)48(81)66-27-9-8-24-59/h11,14,19,26,32,34,36-38,40-43,45,77H,2-10,12-13,15-18,20-25,27-31,33,56-62H2,1H3,(H,66,81)(H,68,79)(H,69,86)(H,70,78)(H,71,83)(H,72,82)(H,73,84)(H,74,85)(H,75,80)(H4,63,64,67)/b39-19-/t34?,36?,37-,38-,40+,41?,42-,43-,45-/m0/s1.
What are the key properties of (2S)-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1230.53 g/mol, XLogP of -7.05, 44 rotatable bonds, 19 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[[(2S)-6-amino-1-[[(Z)-1-[[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-1-[(2R)-5-amino-2-[[2-[2-[[(2S,3S)-4-amino-2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 121246317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).