(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid

C48H82N14O12 — CID 25172981

About (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid (PubChem CID 25172981) has the molecular formula C48H82N14O12 and a molecular weight of 1047.27 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 25172981
• Molecular Formula: C48H82N14O12
• Molecular Weight: 1047.27 g/mol
• Exact Mass: 1046.62
• IUPAC Name: (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C
• InChI: InChI=1S/C48H82N14O12/c1-5-28(4)39(46(72)61-38(27(2)3)45(71)59-34(47(73)74)19-21-36(52)63)62-43(69)32(18-13-25-55-48(53)54)57-41(67)31(17-10-12-24-50)58-44(70)35(26-29-14-7-6-8-15-29)60-42(68)33(20-22-37(64)65)56-40(66)30(51)16-9-11-23-49/h6-8,14-15,27-28,30-35,38-39H,5,9-13,16-26,49-51H2,1-4H3,(H2,52,63)(H,56,66)(H,57,67)(H,58,70)(H,59,71)(H,60,68)(H,61,72)(H,62,69)(H,64,65)(H,73,74)(H4,53,54,55)/t28-,30-,31-,32-,33-,34-,35-,38-,39-/m0/s1
• InChIKey: INZJZGVGXHJECF-PELHPQMSSA-N
• XLogP: -2.82
• TPSA: 463.85 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 14
• Rotatable Bonds: 38
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.27
LogP ≤ 5	-2.82
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	14

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)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid (CID 25172981) is (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C.

What is the InChIKey of (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is INZJZGVGXHJECF-PELHPQMSSA-N. The full InChI is InChI=1S/C48H82N14O12/c1-5-28(4)39(46(72)61-38(27(2)3)45(71)59-34(47(73)74)19-21-36(52)63)62-43(69)32(18-13-25-55-48(53)54)57-41(67)31(17-10-12-24-50)58-44(70)35(26-29-14-7-6-8-15-29)60-42(68)33(20-22-37(64)65)56-40(66)30(51)16-9-11-23-49/h6-8,14-15,27-28,30-35,38-39H,5,9-13,16-26,49-51H2,1-4H3,(H2,52,63)(H,56,66)(H,57,67)(H,58,70)(H,59,71)(H,60,68)(H,61,72)(H,62,69)(H,64,65)(H,73,74)(H4,53,54,55)/t28-,30-,31-,32-,33-,34-,35-,38-,39-/m0/s1.

What are the key properties of (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?

(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1047.27 g/mol, XLogP of -2.82, 38 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 25172981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).