(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide

C30H56N12O6 — CID 167115784

About (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide

(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 167115784) has the molecular formula C30H56N12O6 and a molecular weight of 680.86 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 167115784
• Molecular Formula: C30H56N12O6
• Molecular Weight: 680.86 g/mol
• Exact Mass: 680.44
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C
• InChI: InChI=1S/C30H56N12O6/c1-17(2)24(28(48)41-20(25(31)45)11-7-13-36-29(32)33)42-27(47)22(15-19-9-5-4-6-10-19)40-23(44)16-38-26(46)21(39-18(3)43)12-8-14-37-30(34)35/h17,19-22,24H,4-16H2,1-3H3,(H2,31,45)(H,38,46)(H,39,43)(H,40,44)(H,41,48)(H,42,47)(H4,32,33,36)(H4,34,35,37)/t20-,21-,22-,24+/m0/s1
• InChIKey: AMOHHSMEROTQOL-GRSYGWAWSA-N
• XLogP: -2.72
• TPSA: 317.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.86
LogP ≤ 5	-2.72
H-Bond Donors ≤ 5	10
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-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 167115784) is (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is AMOHHSMEROTQOL-GRSYGWAWSA-N. The full InChI is InChI=1S/C30H56N12O6/c1-17(2)24(28(48)41-20(25(31)45)11-7-13-36-29(32)33)42-27(47)22(15-19-9-5-4-6-10-19)40-23(44)16-38-26(46)21(39-18(3)43)12-8-14-37-30(34)35/h17,19-22,24H,4-16H2,1-3H3,(H2,31,45)(H,38,46)(H,39,43)(H,40,44)(H,41,48)(H,42,47)(H4,32,33,36)(H4,34,35,37)/t20-,21-,22-,24+/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 680.86 g/mol, XLogP of -2.72, 21 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 167115784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).