(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanedioic acid

C27H39N9O8S — CID 175787249

About (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanedioic acid

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanedioic acid (PubChem CID 175787249) has the molecular formula C27H39N9O8S and a molecular weight of 649.73 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanedioic acid
• PubChem CID: 175787249
• Molecular Formula: C27H39N9O8S
• Molecular Weight: 649.73 g/mol
• Exact Mass: 649.26
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanedioic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CS)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C27H39N9O8S/c28-16(13-45)23(40)36-20(10-14-11-32-17-5-2-1-4-15(14)17)25(42)35-18(6-3-9-31-27(29)30)24(41)33-12-21(37)34-19(26(43)44)7-8-22(38)39/h1-2,4-5,11,16,18-20,32,45H,3,6-10,12-13,28H2,(H,33,41)(H,34,37)(H,35,42)(H,36,40)(H,38,39)(H,43,44)(H4,29,30,31)/t16-,18-,19-,20-/m0/s1
• InChIKey: GIYFGRIPCNTNKJ-LEAZDLGRSA-N
• XLogP: -2.46
• TPSA: 297.21 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.73
LogP ≤ 5	-2.46
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanedioic acid (CID 175787249) is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanedioic acid is NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CS)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanedioic acid?

The InChIKey is GIYFGRIPCNTNKJ-LEAZDLGRSA-N. The full InChI is InChI=1S/C27H39N9O8S/c28-16(13-45)23(40)36-20(10-14-11-32-17-5-2-1-4-15(14)17)25(42)35-18(6-3-9-31-27(29)30)24(41)33-12-21(37)34-19(26(43)44)7-8-22(38)39/h1-2,4-5,11,16,18-20,32,45H,3,6-10,12-13,28H2,(H,33,41)(H,34,37)(H,35,42)(H,36,40)(H,38,39)(H,43,44)(H4,29,30,31)/t16-,18-,19-,20-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanedioic acid?

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanedioic acid has a molecular weight of 649.73 g/mol, XLogP of -2.46, 19 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 175787249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).