(2R)-2-[[(2R)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid

C29H55N9O8 — CID 129449809

About (2R)-2-[[(2R)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid

(2R)-2-[[(2R)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid (PubChem CID 129449809) has the molecular formula C29H55N9O8 and a molecular weight of 657.81 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 129449809
• Molecular Formula: C29H55N9O8
• Molecular Weight: 657.81 g/mol
• Exact Mass: 657.42
• IUPAC Name: (2R)-2-[[(2R)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)CO)C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C29H55N9O8/c1-7-17(6)23(38-26(43)20(11-15(2)3)36-24(41)18(30)14-39)27(44)34-13-22(40)35-19(9-8-10-33-29(31)32)25(42)37-21(28(45)46)12-16(4)5/h15-21,23,39H,7-14,30H2,1-6H3,(H,34,44)(H,35,40)(H,36,41)(H,37,42)(H,38,43)(H,45,46)(H4,31,32,33)/t17-,18+,19+,20-,21+,23-/m0/s1
• InChIKey: CNOKQOBEMGIIAH-CTAFWJRSSA-N
• XLogP: -2.36
• TPSA: 293.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.81
LogP ≤ 5	-2.36
H-Bond Donors ≤ 5	10
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'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2R)-2-[[(2R)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid (CID 129449809) is (2R)-2-[[(2R)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2R)-2-[[(2R)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2R)-2-[[(2R)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)CO)C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CC(C)C)C(=O)O.

What is the InChIKey of (2R)-2-[[(2R)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid?

The InChIKey is CNOKQOBEMGIIAH-CTAFWJRSSA-N. The full InChI is InChI=1S/C29H55N9O8/c1-7-17(6)23(38-26(43)20(11-15(2)3)36-24(41)18(30)14-39)27(44)34-13-22(40)35-19(9-8-10-33-29(31)32)25(42)37-21(28(45)46)12-16(4)5/h15-21,23,39H,7-14,30H2,1-6H3,(H,34,44)(H,35,40)(H,36,41)(H,37,42)(H,38,43)(H,45,46)(H4,31,32,33)/t17-,18+,19+,20-,21+,23-/m0/s1.

What are the key properties of (2R)-2-[[(2R)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid?

(2R)-2-[[(2R)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 657.81 g/mol, XLogP of -2.36, 22 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 129449809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).