(4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid

C55H67N7O14S — CID 169276769

About (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid

(4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid (PubChem CID 169276769) has the molecular formula C55H67N7O14S and a molecular weight of 1082.24 g/mol. Its IUPAC name is (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid
• PubChem CID: 169276769
• Molecular Formula: C55H67N7O14S
• Molecular Weight: 1082.24 g/mol
• Exact Mass: 1081.45
• IUPAC Name: (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)Nc1ccc(COC(=O)Nc2ncc(Cc3ccc([C@@H]4O[C@@H]5C[C@H]6[C@@H]7CCC8=CC(=O)C=C[C@]8(C)[C@H]7[C@@H](O)C[C@]6(C)[C@]5(C(=O)CO)O4)cc3)s2)cc1
• InChI: InChI=1S/C55H67N7O14S/c1-30(64)59-40(6-4-5-21-56)48(71)57-27-45(68)61-41(17-18-46(69)70)49(72)60-35-14-9-32(10-15-35)29-74-52(73)62-51-58-26-37(77-51)22-31-7-11-33(12-8-31)50-75-44-24-39-38-16-13-34-23-36(65)19-20-53(34,2)47(38)42(66)25-54(39,3)55(44,76-50)43(67)28-63/h7-12,14-15,19-20,23,26,38-42,44,47,50,63,66H,4-6,13,16-18,21-22,24-25,27-29,56H2,1-3H3,(H,57,71)(H,59,64)(H,60,72)(H,61,68)(H,69,70)(H,58,62,73)/t38-,39-,40-,41-,42-,44+,47+,50+,53-,54-,55+/m0/s1
• InChIKey: IYNBGLCCBPPBFD-ATUIFIQWSA-N
• XLogP: 4.12
• TPSA: 324.00 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.24
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid (CID 169276769) is (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid is CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)Nc1ccc(COC(=O)Nc2ncc(Cc3ccc([C@@H]4O[C@@H]5C[C@H]6[C@@H]7CCC8=CC(=O)C=C[C@]8(C)[C@H]7[C@@H](O)C[C@]6(C)[C@]5(C(=O)CO)O4)cc3)s2)cc1.

What is the InChIKey of (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid?

The InChIKey is IYNBGLCCBPPBFD-ATUIFIQWSA-N. The full InChI is InChI=1S/C55H67N7O14S/c1-30(64)59-40(6-4-5-21-56)48(71)57-27-45(68)61-41(17-18-46(69)70)49(72)60-35-14-9-32(10-15-35)29-74-52(73)62-51-58-26-37(77-51)22-31-7-11-33(12-8-31)50-75-44-24-39-38-16-13-34-23-36(65)19-20-53(34,2)47(38)42(66)25-54(39,3)55(44,76-50)43(67)28-63/h7-12,14-15,19-20,23,26,38-42,44,47,50,63,66H,4-6,13,16-18,21-22,24-25,27-29,56H2,1-3H3,(H,57,71)(H,59,64)(H,60,72)(H,61,68)(H,69,70)(H,58,62,73)/t38-,39-,40-,41-,42-,44+,47+,50+,53-,54-,55+/m0/s1.

What are the key properties of (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid?

(4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid has a molecular weight of 1082.24 g/mol, XLogP of 4.12, 22 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 169276769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).