(4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C45H51N7O12S — CID 178179760

About (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 178179760) has the molecular formula C45H51N7O12S and a molecular weight of 914.01 g/mol. Its IUPAC name is (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 178179760
• Molecular Formula: C45H51N7O12S
• Molecular Weight: 914.01 g/mol
• Exact Mass: 913.33
• IUPAC Name: (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)c3c1c2CCS3
• InChI: InChI=1S/C45H51N7O12S/c1-5-45(63)27-19-31-38-25(20-52(31)43(61)26(27)21-64-44(45)62)24-16-18-65-39-29(11-10-28(48-38)36(24)39)49-40(58)23(4)46-42(60)37(22(2)3)50-41(59)30(12-15-35(56)57)47-32(53)9-7-6-8-17-51-33(54)13-14-34(51)55/h10-11,13-14,19,22-23,30,37,63H,5-9,12,15-18,20-21H2,1-4H3,(H,46,60)(H,47,53)(H,49,58)(H,50,59)(H,56,57)/t23-,30-,37-,45-/m0/s1
• InChIKey: VXXIFPXWIYSIPX-UFLBKAPISA-N
• XLogP: 2.15
• TPSA: 272.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.01
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 178179760) is (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)c3c1c2CCS3.

What is the InChIKey of (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is VXXIFPXWIYSIPX-UFLBKAPISA-N. The full InChI is InChI=1S/C45H51N7O12S/c1-5-45(63)27-19-31-38-25(20-52(31)43(61)26(27)21-64-44(45)62)24-16-18-65-39-29(11-10-28(48-38)36(24)39)49-40(58)23(4)46-42(60)37(22(2)3)50-41(59)30(12-15-35(56)57)47-32(53)9-7-6-8-17-51-33(54)13-14-34(51)55/h10-11,13-14,19,22-23,30,37,63H,5-9,12,15-18,20-21H2,1-4H3,(H,46,60)(H,47,53)(H,49,58)(H,50,59)(H,56,57)/t23-,30-,37-,45-/m0/s1.

What are the key properties of (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 914.01 g/mol, XLogP of 2.15, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-[[(2S)-1-[[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 178179760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).