(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid

C38H70N8O9 — CID 102047088

About (2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid (PubChem CID 102047088) has the molecular formula C38H70N8O9 and a molecular weight of 783.02 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 102047088
• Molecular Formula: C38H70N8O9
• Molecular Weight: 783.02 g/mol
• Exact Mass: 782.53
• IUPAC Name: (2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
• InChI: InChI=1S/C38H70N8O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(47)45-32(25(2)3)36(53)44-27(20-19-22-41-38(39)40)34(51)42-24-30(48)43-28(23-31(49)50)35(52)46-33(26(4)5)37(54)55/h25-28,32-33H,6-24H2,1-5H3,(H,42,51)(H,43,48)(H,44,53)(H,45,47)(H,46,52)(H,49,50)(H,54,55)(H4,39,40,41)/t27-,28-,32-,33-/m0/s1
• InChIKey: ZVHAJIJCMUTAHB-ZSRGRNNSSA-N
• XLogP: 2.45
• TPSA: 284.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.02
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid (CID 102047088) is (2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?

The InChIKey is ZVHAJIJCMUTAHB-ZSRGRNNSSA-N. The full InChI is InChI=1S/C38H70N8O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(47)45-32(25(2)3)36(53)44-27(20-19-22-41-38(39)40)34(51)42-24-30(48)43-28(23-31(49)50)35(52)46-33(26(4)5)37(54)55/h25-28,32-33H,6-24H2,1-5H3,(H,42,51)(H,43,48)(H,44,53)(H,45,47)(H,46,52)(H,49,50)(H,54,55)(H4,39,40,41)/t27-,28-,32-,33-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 783.02 g/mol, XLogP of 2.45, 32 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-carboxy-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 102047088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).