(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]prop-2-enoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid

C46H74N16O11 — CID 145050571

IUPAC(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]prop-2-enoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid
SMILESC=C(NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)CN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)C(=O)O
InChIInChI=1S/C46H74N16O11/c1-27(56-43(70)37(35(63)25-50)61-39(66)29(51)14-5-7-19-47)38(65)55-26-36(64)57-31(16-9-21-49)44(71)62-23-11-18-34(62)42(69)60-33(24-28-12-3-2-4-13-28)41(68)58-30(15-6-8-20-48)40(67)59-32(45(72)73)17-10-22-54-46(52)53/h2-4,12-13,17,29-31,33-34,37H,1,5-11,14-16,18-26,47-51H2,(H,55,65)(H,56,70)(H,57,64)(H,58,68)(H,59,67)(H,60,69)(H,61,66)(H,72,73)(H4,52,53,54)/b32-17-/t29-,30-,31+,33-,34-,37-/m0/s1
InChIKeyLLSMBYXJEQNVFI-URGVZFOLSA-N
MW1027.20 g/mol
LogP-5.49
Rot. Bonds34

About (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]prop-2-enoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid

(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]prop-2-enoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid (PubChem CID 145050571) has the molecular formula C46H74N16O11 and a molecular weight of 1027.20 g/mol. Its IUPAC name is (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]prop-2-enoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid.

Molecular Properties

Compound Name(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]prop-2-enoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid
PubChem CID145050571
Molecular FormulaC46H74N16O11
Molecular Weight1027.20 g/mol
Exact Mass1026.57
IUPAC Name(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]prop-2-enoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid
SMILESC=C(NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)CN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)C(=O)O
InChIInChI=1S/C46H74N16O11/c1-27(56-43(70)37(35(63)25-50)61-39(66)29(51)14-5-7-19-47)38(65)55-26-36(64)57-31(16-9-21-49)44(71)62-23-11-18-34(62)42(69)60-33(24-28-12-3-2-4-13-28)41(68)58-30(15-6-8-20-48)40(67)59-32(45(72)73)17-10-22-54-46(52)53/h2-4,12-13,17,29-31,33-34,37H,1,5-11,14-16,18-26,47-51H2,(H,55,65)(H,56,70)(H,57,64)(H,58,68)(H,59,67)(H,60,69)(H,61,66)(H,72,73)(H4,52,53,54)/b32-17-/t29-,30-,31+,33-,34-,37-/m0/s1
InChIKeyLLSMBYXJEQNVFI-URGVZFOLSA-N
XLogP-5.49
TPSA472.88 Ų
H-Bond Donors15
H-Bond Acceptors16
Rotatable Bonds34
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.20
LogP ≤ 5-5.49
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 (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]prop-2-enoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid with MolForge

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Related Compounds

(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
(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)-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-[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
(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-[[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
(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
(Z)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2R)-5-amino-2-[[2-[[(2S)-4-amino-2-[[(2R,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-cyanocyclohexa-1,3-dien-5-yn-1-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid
CID 121246378
acetic acid;2-[[2-[[1-[2-[[2-[[2-[[1-[1-[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 171341137
2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 122177319
2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 122177320
(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 10011208

Frequently Asked Questions

What is the IUPAC name of (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]prop-2-enoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid?
The IUPAC name of (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]prop-2-enoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid (CID 145050571) is (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]prop-2-enoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid.
What is the SMILES notation for (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]prop-2-enoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid?
The canonical SMILES for (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]prop-2-enoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid is C=C(NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)CN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCN=C(N)N)C(=O)O.
What is the InChIKey of (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]prop-2-enoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid?
The InChIKey is LLSMBYXJEQNVFI-URGVZFOLSA-N. The full InChI is InChI=1S/C46H74N16O11/c1-27(56-43(70)37(35(63)25-50)61-39(66)29(51)14-5-7-19-47)38(65)55-26-36(64)57-31(16-9-21-49)44(71)62-23-11-18-34(62)42(69)60-33(24-28-12-3-2-4-13-28)41(68)58-30(15-6-8-20-48)40(67)59-32(45(72)73)17-10-22-54-46(52)53/h2-4,12-13,17,29-31,33-34,37H,1,5-11,14-16,18-26,47-51H2,(H,55,65)(H,56,70)(H,57,64)(H,58,68)(H,59,67)(H,60,69)(H,61,66)(H,72,73)(H4,52,53,54)/b32-17-/t29-,30-,31+,33-,34-,37-/m0/s1.
What are the key properties of (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]prop-2-enoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid?
(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]prop-2-enoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid has a molecular weight of 1027.20 g/mol, XLogP of -5.49, 34 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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]prop-2-enoylamino]acetyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pent-2-enoic acid is sourced from PubChem (CID 145050571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).