(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide

C31H46N10O6S — CID 118721645

IUPAC(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide
SMILESCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIInChI=1S/C31H46N10O6S/c1-19(42)38-22(10-5-6-14-32)27(45)40-23(12-13-25(33)43)28(46)41-24(18-20-8-3-2-4-9-20)29(47)39-21(11-7-15-37-31(34)35)26(44)30-36-16-17-48-30/h2-4,8-9,16-17,21-24H,5-7,10-15,18,32H2,1H3,(H2,33,43)(H,38,42)(H,39,47)(H,40,45)(H,41,46)(H4,34,35,37)/t21-,22-,23-,24-/m0/s1
InChIKeyCFSDWWHMXFUPKB-ZJZGAYNASA-N
MW686.84 g/mol
LogP-1.02
Rot. Bonds22

About (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide

(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide (PubChem CID 118721645) has the molecular formula C31H46N10O6S and a molecular weight of 686.84 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide
PubChem CID118721645
Molecular FormulaC31H46N10O6S
Molecular Weight686.84 g/mol
Exact Mass686.33
IUPAC Name(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide
SMILESCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIInChI=1S/C31H46N10O6S/c1-19(42)38-22(10-5-6-14-32)27(45)40-23(12-13-25(33)43)28(46)41-24(18-20-8-3-2-4-9-20)29(47)39-21(11-7-15-37-31(34)35)26(44)30-36-16-17-48-30/h2-4,8-9,16-17,21-24H,5-7,10-15,18,32H2,1H3,(H2,33,43)(H,38,42)(H,39,47)(H,40,45)(H,41,46)(H4,34,35,37)/t21-,22-,23-,24-/m0/s1
InChIKeyCFSDWWHMXFUPKB-ZJZGAYNASA-N
XLogP-1.02
TPSA279.87 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.84
LogP ≤ 5-1.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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'}

Analyze (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide (CID 118721645) is (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide is CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide?
The InChIKey is CFSDWWHMXFUPKB-ZJZGAYNASA-N. The full InChI is InChI=1S/C31H46N10O6S/c1-19(42)38-22(10-5-6-14-32)27(45)40-23(12-13-25(33)43)28(46)41-24(18-20-8-3-2-4-9-20)29(47)39-21(11-7-15-37-31(34)35)26(44)30-36-16-17-48-30/h2-4,8-9,16-17,21-24H,5-7,10-15,18,32H2,1H3,(H2,33,43)(H,38,42)(H,39,47)(H,40,45)(H,41,46)(H4,34,35,37)/t21-,22-,23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide?
(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide has a molecular weight of 686.84 g/mol, XLogP of -1.02, 22 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanediamide is sourced from PubChem (CID 118721645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).