(3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-decoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

C52H80N14O13 — CID 51040912

About (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-decoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-decoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 51040912) has the molecular formula C52H80N14O13 and a molecular weight of 1109.30 g/mol. Its IUPAC name is (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-decoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-decoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 51040912
• Molecular Formula: C52H80N14O13
• Molecular Weight: 1109.30 g/mol
• Exact Mass: 1108.60
• IUPAC Name: (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-decoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CCCCCCCCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N
• InChI: InChI=1S/C52H80N14O13/c1-2-3-4-5-6-7-8-15-26-79-50(78)40(28-34-20-13-10-14-21-34)66-49(77)39(30-44(71)72)63-42(68)32-61-46(74)36(23-17-25-59-52(56)57)64-47(75)37(27-33-18-11-9-12-19-33)65-48(76)38(29-43(69)70)62-41(67)31-60-45(73)35(53)22-16-24-58-51(54)55/h9-14,18-21,35-40H,2-8,15-17,22-32,53H2,1H3,(H,60,73)(H,61,74)(H,62,67)(H,63,68)(H,64,75)(H,65,76)(H,66,77)(H,69,70)(H,71,72)(H4,54,55,58)(H4,56,57,59)/t35-,36-,37-,38-,39-,40-/m0/s1
• InChIKey: YYFQHWNLNAMHJY-UNHORJANSA-N
• XLogP: -1.80
• TPSA: 459.42 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 40
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.30
LogP ≤ 5	-1.80
H-Bond Donors ≤ 5	14
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 (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-decoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-decoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (CID 51040912) is (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-decoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-decoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-decoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is CCCCCCCCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N.

What is the InChIKey of (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-decoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is YYFQHWNLNAMHJY-UNHORJANSA-N. The full InChI is InChI=1S/C52H80N14O13/c1-2-3-4-5-6-7-8-15-26-79-50(78)40(28-34-20-13-10-14-21-34)66-49(77)39(30-44(71)72)63-42(68)32-61-46(74)36(23-17-25-59-52(56)57)64-47(75)37(27-33-18-11-9-12-19-33)65-48(76)38(29-43(69)70)62-41(67)31-60-45(73)35(53)22-16-24-58-51(54)55/h9-14,18-21,35-40H,2-8,15-17,22-32,53H2,1H3,(H,60,73)(H,61,74)(H,62,67)(H,63,68)(H,64,75)(H,65,76)(H,66,77)(H,69,70)(H,71,72)(H4,54,55,58)(H4,56,57,59)/t35-,36-,37-,38-,39-,40-/m0/s1.

What are the key properties of (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-decoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-decoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1109.30 g/mol, XLogP of -1.80, 40 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-1-decoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 51040912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).