(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]butanediamide

C27H51N11O8 — CID 175923056

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]butanediamide

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]butanediamide (PubChem CID 175923056) has the molecular formula C27H51N11O8 and a molecular weight of 657.77 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]butanediamide
• PubChem CID: 175923056
• Molecular Formula: C27H51N11O8
• Molecular Weight: 657.77 g/mol
• Exact Mass: 657.39
• IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]butanediamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)C(C)C
• InChI: InChI=1S/C27H51N11O8/c1-6-13(4)20(26(46)36-17(10-18(29)40)25(45)37-19(12(2)3)21(30)41)38-24(44)16(8-7-9-33-27(31)32)35-22(42)14(5)34-23(43)15(28)11-39/h12-17,19-20,39H,6-11,28H2,1-5H3,(H2,29,40)(H2,30,41)(H,34,43)(H,35,42)(H,36,46)(H,37,45)(H,38,44)(H4,31,32,33)/t13-,14-,15-,16-,17-,19-,20-/m0/s1
• InChIKey: YUKKNTSVTSEQQC-WSVRAQSBSA-N
• XLogP: -5.13
• TPSA: 342.33 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.77
LogP ≤ 5	-5.13
H-Bond Donors ≤ 5	11
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,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]butanediamide?

The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]butanediamide (CID 175923056) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]butanediamide.

What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]butanediamide?

The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]butanediamide is CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]butanediamide?

The InChIKey is YUKKNTSVTSEQQC-WSVRAQSBSA-N. The full InChI is InChI=1S/C27H51N11O8/c1-6-13(4)20(26(46)36-17(10-18(29)40)25(45)37-19(12(2)3)21(30)41)38-24(44)16(8-7-9-33-27(31)32)35-22(42)14(5)34-23(43)15(28)11-39/h12-17,19-20,39H,6-11,28H2,1-5H3,(H2,29,40)(H2,30,41)(H,34,43)(H,35,42)(H,36,46)(H,37,45)(H,38,44)(H4,31,32,33)/t13-,14-,15-,16-,17-,19-,20-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]butanediamide?

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]butanediamide has a molecular weight of 657.77 g/mol, XLogP of -5.13, 21 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]butanediamide is sourced from PubChem (CID 175923056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).