(4S)-4-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2R)-1-[(2S)-2-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C38H68N14O12S — CID 25221927

IUPAC(4S)-4-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2R)-1-[(2S)-2-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIInChI=1S/C38H68N14O12S/c1-21(37(63)64)47-28(53)18-46-35(61)27-11-7-17-52(27)36(62)26(20-65)51-34(60)25(12-13-30(55)56)48-29(54)19-45-32(58)23(9-3-5-15-40)50-33(59)24(10-6-16-44-38(42)43)49-31(57)22(41)8-2-4-14-39/h21-27,65H,2-20,39-41H2,1H3,(H,45,58)(H,46,61)(H,47,53)(H,48,54)(H,49,57)(H,50,59)(H,51,60)(H,55,56)(H,63,64)(H4,42,43,44)/t21-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKeyIBUOZRLUZPFWMR-DUJSLOSMSA-N
MW945.11 g/mol
LogP-5.83
Rot. Bonds32

About (4S)-4-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2R)-1-[(2S)-2-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2R)-1-[(2S)-2-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 25221927) has the molecular formula C38H68N14O12S and a molecular weight of 945.11 g/mol. Its IUPAC name is (4S)-4-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2R)-1-[(2S)-2-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2R)-1-[(2S)-2-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID25221927
Molecular FormulaC38H68N14O12S
Molecular Weight945.11 g/mol
Exact Mass944.49
IUPAC Name(4S)-4-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2R)-1-[(2S)-2-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIInChI=1S/C38H68N14O12S/c1-21(37(63)64)47-28(53)18-46-35(61)27-11-7-17-52(27)36(62)26(20-65)51-34(60)25(12-13-30(55)56)48-29(54)19-45-32(58)23(9-3-5-15-40)50-33(59)24(10-6-16-44-38(42)43)49-31(57)22(41)8-2-4-14-39/h21-27,65H,2-20,39-41H2,1H3,(H,45,58)(H,46,61)(H,47,53)(H,48,54)(H,49,57)(H,50,59)(H,51,60)(H,55,56)(H,63,64)(H4,42,43,44)/t21-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKeyIBUOZRLUZPFWMR-DUJSLOSMSA-N
XLogP-5.83
TPSA441.07 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.11
LogP ≤ 5-5.83
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

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': 'thiol_2', 'substructure': 'N/A'}

Analyze (4S)-4-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2R)-1-[(2S)-2-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(4S)-5-[(2S)-2-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 10306464
(3S)-4-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 16746835
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
CID 175832815
(2S)-2-[[(2S)-1-[(2R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10169584
(3S)-3-[[2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-sulfanylethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 175781403
(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-6-amino-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 44820221
6-amino-2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18242398
(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoic acid
CID 25077483
2-[[1-[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18302992
5-(1-carboxyethylamino)-4-[2-[[2-[[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]propanoylamino]-5-oxopentanoic acid
CID 88682933
(2S)-N-[(2S)-1-[[2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide
CID 56965936
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 10148924

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2R)-1-[(2S)-2-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2R)-1-[(2S)-2-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 25221927) is (4S)-4-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2R)-1-[(2S)-2-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2R)-1-[(2S)-2-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2R)-1-[(2S)-2-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCCN)C(=O)O.
What is the InChIKey of (4S)-4-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2R)-1-[(2S)-2-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is IBUOZRLUZPFWMR-DUJSLOSMSA-N. The full InChI is InChI=1S/C38H68N14O12S/c1-21(37(63)64)47-28(53)18-46-35(61)27-11-7-17-52(27)36(62)26(20-65)51-34(60)25(12-13-30(55)56)48-29(54)19-45-32(58)23(9-3-5-15-40)50-33(59)24(10-6-16-44-38(42)43)49-31(57)22(41)8-2-4-14-39/h21-27,65H,2-20,39-41H2,1H3,(H,45,58)(H,46,61)(H,47,53)(H,48,54)(H,49,57)(H,50,59)(H,51,60)(H,55,56)(H,63,64)(H4,42,43,44)/t21-,22-,23-,24-,25-,26-,27-/m0/s1.
What are the key properties of (4S)-4-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2R)-1-[(2S)-2-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2R)-1-[(2S)-2-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 945.11 g/mol, XLogP of -5.83, 32 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]acetyl]amino]-5-[[(2R)-1-[(2S)-2-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 25221927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).