(3S,6R)-10-amino-6-[[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-3-[[(5S)-5-amino-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid

C36H59N9O10S — CID 159066003

About (3S,6R)-10-amino-6-[[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-3-[[(5S)-5-amino-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid

(3S,6R)-10-amino-6-[[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-3-[[(5S)-5-amino-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid (PubChem CID 159066003) has the molecular formula C36H59N9O10S and a molecular weight of 809.99 g/mol. Its IUPAC name is (3S,6R)-10-amino-6-[[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-3-[[(5S)-5-amino-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid.

Molecular Properties

• Compound Name: (3S,6R)-10-amino-6-[[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-3-[[(5S)-5-amino-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid
• PubChem CID: 159066003
• Molecular Formula: C36H59N9O10S
• Molecular Weight: 809.99 g/mol
• Exact Mass: 809.41
• IUPAC Name: (3S,6R)-10-amino-6-[[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-3-[[(5S)-5-amino-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid
• SMILES: CSCC[C@H](N)C(=O)CC(C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C36H59N9O10S/c1-20(46)24(18-29(48)25(38)12-15-56-2)34(54)44-27(19-31(50)51)30(49)17-22(6-3-4-13-37)33(53)45-28(16-21-8-10-23(47)11-9-21)35(55)43-26(32(39)52)7-5-14-42-36(40)41/h8-11,20,22,24-28,46-47H,3-7,12-19,37-38H2,1-2H3,(H2,39,52)(H,43,55)(H,44,54)(H,45,53)(H,50,51)(H4,40,41,42)/t20-,22-,24?,25+,26+,27+,28?/m1/s1
• InChIKey: JBJZDAJUHWKLNB-XXCOERTOSA-N
• XLogP: -1.86
• TPSA: 358.73 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.99
LogP ≤ 5	-1.86
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

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,6R)-10-amino-6-[[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-3-[[(5S)-5-amino-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid?

The IUPAC name of (3S,6R)-10-amino-6-[[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-3-[[(5S)-5-amino-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid (CID 159066003) is (3S,6R)-10-amino-6-[[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-3-[[(5S)-5-amino-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid.

What is the SMILES notation for (3S,6R)-10-amino-6-[[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-3-[[(5S)-5-amino-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid?

The canonical SMILES for (3S,6R)-10-amino-6-[[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-3-[[(5S)-5-amino-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid is CSCC[C@H](N)C(=O)CC(C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)[C@@H](C)O.

What is the InChIKey of (3S,6R)-10-amino-6-[[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-3-[[(5S)-5-amino-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid?

The InChIKey is JBJZDAJUHWKLNB-XXCOERTOSA-N. The full InChI is InChI=1S/C36H59N9O10S/c1-20(46)24(18-29(48)25(38)12-15-56-2)34(54)44-27(19-31(50)51)30(49)17-22(6-3-4-13-37)33(53)45-28(16-21-8-10-23(47)11-9-21)35(55)43-26(32(39)52)7-5-14-42-36(40)41/h8-11,20,22,24-28,46-47H,3-7,12-19,37-38H2,1-2H3,(H2,39,52)(H,43,55)(H,44,54)(H,45,53)(H,50,51)(H4,40,41,42)/t20-,22-,24?,25+,26+,27+,28?/m1/s1.

What are the key properties of (3S,6R)-10-amino-6-[[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-3-[[(5S)-5-amino-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid?

(3S,6R)-10-amino-6-[[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-3-[[(5S)-5-amino-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid has a molecular weight of 809.99 g/mol, XLogP of -1.86, 29 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-10-amino-6-[[1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-3-[[(5S)-5-amino-2-[(1R)-1-hydroxyethyl]-7-methylsulfanyl-4-oxoheptanoyl]amino]-4-oxodecanoic acid is sourced from PubChem (CID 159066003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).