(2S)-6-amino-2-[[(2S)-6-amino-2-(benzylcarbamoylamino)hexanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide

C26H45N9O4 — CID 24971351

IUPAC(2S)-6-amino-2-[[(2S)-6-amino-2-(benzylcarbamoylamino)hexanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
SMILESNCCCC[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C26H45N9O4/c27-14-6-4-12-21(23(37)33-20(18-36)11-8-16-31-25(29)30)34-24(38)22(13-5-7-15-28)35-26(39)32-17-19-9-2-1-3-10-19/h1-3,9-10,18,20-22H,4-8,11-17,27-28H2,(H,33,37)(H,34,38)(H4,29,30,31)(H2,32,35,39)/t20-,21-,22-/m0/s1
InChIKeySJEROJSJOCUVKE-FKBYEOEOSA-N
MW547.71 g/mol
LogP-0.67
Rot. Bonds20

About (2S)-6-amino-2-[[(2S)-6-amino-2-(benzylcarbamoylamino)hexanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide

(2S)-6-amino-2-[[(2S)-6-amino-2-(benzylcarbamoylamino)hexanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide (PubChem CID 24971351) has the molecular formula C26H45N9O4 and a molecular weight of 547.71 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-6-amino-2-(benzylcarbamoylamino)hexanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-6-amino-2-(benzylcarbamoylamino)hexanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
PubChem CID24971351
Molecular FormulaC26H45N9O4
Molecular Weight547.71 g/mol
Exact Mass547.36
IUPAC Name(2S)-6-amino-2-[[(2S)-6-amino-2-(benzylcarbamoylamino)hexanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
SMILESNCCCC[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C26H45N9O4/c27-14-6-4-12-21(23(37)33-20(18-36)11-8-16-31-25(29)30)34-24(38)22(13-5-7-15-28)35-26(39)32-17-19-9-2-1-3-10-19/h1-3,9-10,18,20-22H,4-8,11-17,27-28H2,(H,33,37)(H,34,38)(H4,29,30,31)(H2,32,35,39)/t20-,21-,22-/m0/s1
InChIKeySJEROJSJOCUVKE-FKBYEOEOSA-N
XLogP-0.67
TPSA232.84 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.71
LogP ≤ 5-0.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2S)-6-amino-2-(benzylcarbamoylamino)hexanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide with MolForge

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Related Compounds

Efegatran
CID 122267
N-[(3R,6S,9S,12R)-9-[3-(diaminomethylideneamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide
CID 71586081
N-{(3r,6s,9s,12r)-6-Ethyl-12-Methyl-9-[3-(N'-Methylcarbamimidamido)propyl]-2,5,8,11-Tetraoxo-3-Phenyl-1,4,7,10-Tetraazacyclotetradecan-12-Yl}-2-Methylpropanamide
CID 129010138
isobutyryl-D-Lys(1)-Arg-Abu-D-Phg-(1)
CID 137630583
H-Arg-Arg-Leu-Ile-Phe-NH(2)
CID 447671
(2S)-6-amino-2-[(2S)-6-amino-2-[(2E)-3-phenylprop-2-enamido]hexanamido]-N-[(2S)-5-carbamimidamido-1-oxopentan-2-yl]hexanamide
CID 24971346
Capped tripeptide aldehyde inhibitor, 3
CID 24971347
Capped tripeptide aldehyde inhibitor, 10
CID 24971348
(2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}pentyl]-2-(phenylformamido)hexanamide
CID 24971353
(2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}pentyl]-2-(3-phenylpropanamido)hexanamide
CID 24971354
Capped tripeptide aldehyde inhibitor, 29
CID 24971357
Capped tripeptide aldehyde inhibitor, 30
CID 24971358

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-(benzylcarbamoylamino)hexanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide?
The IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-(benzylcarbamoylamino)hexanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide (CID 24971351) is (2S)-6-amino-2-[[(2S)-6-amino-2-(benzylcarbamoylamino)hexanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-6-amino-2-(benzylcarbamoylamino)hexanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-6-amino-2-(benzylcarbamoylamino)hexanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide is NCCCC[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCN=C(N)N.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-6-amino-2-(benzylcarbamoylamino)hexanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide?
The InChIKey is SJEROJSJOCUVKE-FKBYEOEOSA-N. The full InChI is InChI=1S/C26H45N9O4/c27-14-6-4-12-21(23(37)33-20(18-36)11-8-16-31-25(29)30)34-24(38)22(13-5-7-15-28)35-26(39)32-17-19-9-2-1-3-10-19/h1-3,9-10,18,20-22H,4-8,11-17,27-28H2,(H,33,37)(H,34,38)(H4,29,30,31)(H2,32,35,39)/t20-,21-,22-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-6-amino-2-(benzylcarbamoylamino)hexanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide?
(2S)-6-amino-2-[[(2S)-6-amino-2-(benzylcarbamoylamino)hexanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide has a molecular weight of 547.71 g/mol, XLogP of -0.67, 20 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-6-amino-2-(benzylcarbamoylamino)hexanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide is sourced from PubChem (CID 24971351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).