(4S)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid

C50H75N13O16S — CID 10170746

About (4S)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 10170746) has the molecular formula C50H75N13O16S and a molecular weight of 1146.29 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 10170746
• Molecular Formula: C50H75N13O16S
• Molecular Weight: 1146.29 g/mol
• Exact Mass: 1145.52
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C50H75N13O16S/c1-26(2)20-31(52)42(71)58-34(16-17-40(67)68)46(75)62-37(23-41(69)70)48(77)60-35(21-27-8-12-29(64)13-9-27)43(72)56-24-39(66)57-32(7-5-19-55-50(53)54)44(73)61-36(22-28-10-14-30(65)15-11-28)47(76)59-33(6-3-4-18-51)45(74)63-38(25-80)49(78)79/h8-15,26,31-38,64-65,80H,3-7,16-25,51-52H2,1-2H3,(H,56,72)(H,57,66)(H,58,71)(H,59,76)(H,60,77)(H,61,73)(H,62,75)(H,63,74)(H,67,68)(H,69,70)(H,78,79)(H4,53,54,55)/t31-,32-,33-,34-,35-,36-,37-,38-/m0/s1
• InChIKey: UDTUZNQSRUFWCT-QSVFAHTRSA-N
• XLogP: -3.70
• TPSA: 501.60 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 17
• Rotatable Bonds: 37
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.29
LogP ≤ 5	-3.70
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 10170746) is (4S)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid is CC(C)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is UDTUZNQSRUFWCT-QSVFAHTRSA-N. The full InChI is InChI=1S/C50H75N13O16S/c1-26(2)20-31(52)42(71)58-34(16-17-40(67)68)46(75)62-37(23-41(69)70)48(77)60-35(21-27-8-12-29(64)13-9-27)43(72)56-24-39(66)57-32(7-5-19-55-50(53)54)44(73)61-36(22-28-10-14-30(65)15-11-28)47(76)59-33(6-3-4-18-51)45(74)63-38(25-80)49(78)79/h8-15,26,31-38,64-65,80H,3-7,16-25,51-52H2,1-2H3,(H,56,72)(H,57,66)(H,58,71)(H,59,76)(H,60,77)(H,61,73)(H,62,75)(H,63,74)(H,67,68)(H,69,70)(H,78,79)(H4,53,54,55)/t31-,32-,33-,34-,35-,36-,37-,38-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1146.29 g/mol, XLogP of -3.70, 37 rotatable bonds, 18 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10170746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).