(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide

C28H55N15O7 — CID 135275368

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

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 135275368) has the molecular formula C28H55N15O7 and a molecular weight of 713.85 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 135275368
• Molecular Formula: C28H55N15O7
• Molecular Weight: 713.85 g/mol
• Exact Mass: 713.44
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
• SMILES: CC(=O)NC(C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C
• InChI: InChI=1S/C28H55N15O7/c1-14(2)20(39-15(3)45)25(50)43-19(13-44)24(49)42-18(9-6-12-38-28(34)35)23(48)41-17(8-5-11-37-27(32)33)22(47)40-16(21(29)46)7-4-10-36-26(30)31/h14,16-20,44H,4-13H2,1-3H3,(H2,29,46)(H,39,45)(H,40,47)(H,41,48)(H,42,49)(H,43,50)(H4,30,31,36)(H4,32,33,37)(H4,34,35,38)/t16-,17-,18-,19-,20?/m0/s1
• InChIKey: ZPSIKZCGZCSUNF-LREPDPPJSA-N
• XLogP: -6.28
• TPSA: 402.02 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.85
LogP ≤ 5	-6.28
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	10

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)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 135275368) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide.

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

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide is CC(=O)NC(C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C.

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

The InChIKey is ZPSIKZCGZCSUNF-LREPDPPJSA-N. The full InChI is InChI=1S/C28H55N15O7/c1-14(2)20(39-15(3)45)25(50)43-19(13-44)24(49)42-18(9-6-12-38-28(34)35)23(48)41-17(8-5-11-37-27(32)33)22(47)40-16(21(29)46)7-4-10-36-26(30)31/h14,16-20,44H,4-13H2,1-3H3,(H2,29,46)(H,39,45)(H,40,47)(H,41,48)(H,42,49)(H,43,50)(H4,30,31,36)(H4,32,33,37)(H4,34,35,38)/t16-,17-,18-,19-,20?/m0/s1.

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

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 713.85 g/mol, XLogP of -6.28, 24 rotatable bonds, 13 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 135275368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).