(4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid

C49H78N14O18 — CID 10307326

About (4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid (PubChem CID 10307326) has the molecular formula C49H78N14O18 and a molecular weight of 1151.24 g/mol. Its IUPAC name is (4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 10307326
• Molecular Formula: C49H78N14O18
• Molecular Weight: 1151.24 g/mol
• Exact Mass: 1150.56
• IUPAC Name: (4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C49H78N14O18/c1-4-24(2)38(47(79)61-33(23-37(70)71)46(78)58-29(14-10-20-55-49(53)54)44(76)63-39(25(3)64)48(80)81)62-43(75)28(13-8-9-19-50)57-45(77)32(22-34(52)65)60-42(74)31(16-18-36(68)69)59-41(73)30(15-17-35(66)67)56-40(72)27(51)21-26-11-6-5-7-12-26/h5-7,11-12,24-25,27-33,38-39,64H,4,8-10,13-23,50-51H2,1-3H3,(H2,52,65)(H,56,72)(H,57,77)(H,58,78)(H,59,73)(H,60,74)(H,61,79)(H,62,75)(H,63,76)(H,66,67)(H,68,69)(H,70,71)(H,80,81)(H4,53,54,55)/t24-,25+,27-,28-,29-,30-,31-,32-,33-,38-,39-/m0/s1
• InChIKey: XUIBAKUUUVWXQF-FCSQKOEJSA-N
• XLogP: -5.79
• TPSA: 561.76 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 17
• Rotatable Bonds: 40
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.24
LogP ≤ 5	-5.79
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	17

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 (4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid (CID 10307326) is (4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O.

What is the InChIKey of (4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is XUIBAKUUUVWXQF-FCSQKOEJSA-N. The full InChI is InChI=1S/C49H78N14O18/c1-4-24(2)38(47(79)61-33(23-37(70)71)46(78)58-29(14-10-20-55-49(53)54)44(76)63-39(25(3)64)48(80)81)62-43(75)28(13-8-9-19-50)57-45(77)32(22-34(52)65)60-42(74)31(16-18-36(68)69)59-41(73)30(15-17-35(66)67)56-40(72)27(51)21-26-11-6-5-7-12-26/h5-7,11-12,24-25,27-33,38-39,64H,4,8-10,13-23,50-51H2,1-3H3,(H2,52,65)(H,56,72)(H,57,77)(H,58,78)(H,59,73)(H,60,74)(H,61,79)(H,62,75)(H,63,76)(H,66,67)(H,68,69)(H,70,71)(H,80,81)(H4,53,54,55)/t24-,25+,27-,28-,29-,30-,31-,32-,33-,38-,39-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1151.24 g/mol, XLogP of -5.79, 40 rotatable bonds, 18 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10307326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).