N-[2-[[2-[[(2S)-1-[[2-[[(2R)-2-amino-3-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-methylamino]-3-oxopropyl]sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C54H61FN10O12S — CID 168818552

About N-[2-[[2-[[(2S)-1-[[2-[[(2R)-2-amino-3-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-methylamino]-3-oxopropyl]sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[2-[[2-[[(2S)-1-[[2-[[(2R)-2-amino-3-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-methylamino]-3-oxopropyl]sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 168818552) has the molecular formula C54H61FN10O12S and a molecular weight of 1093.20 g/mol. Its IUPAC name is N-[2-[[2-[[(2S)-1-[[2-[[(2R)-2-amino-3-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-methylamino]-3-oxopropyl]sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

• Compound Name: N-[2-[[2-[[(2S)-1-[[2-[[(2R)-2-amino-3-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-methylamino]-3-oxopropyl]sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• PubChem CID: 168818552
• Molecular Formula: C54H61FN10O12S
• Molecular Weight: 1093.20 g/mol
• Exact Mass: 1092.42
• IUPAC Name: N-[2-[[2-[[(2S)-1-[[2-[[(2R)-2-amino-3-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-methylamino]-3-oxopropyl]sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N(C)C(=O)[C@@H](N)CSCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)CC3
• InChI: InChI=1S/C54H61FN10O12S/c1-4-54(76)34-20-40-49-32(25-65(40)51(73)33(34)26-77-53(54)75)48-39(15-14-31-29(2)35(55)21-37(62-49)47(31)48)63(3)52(74)36(56)27-78-28-60-43(68)23-59-50(72)38(19-30-11-7-5-8-12-30)61-44(69)24-58-42(67)22-57-41(66)13-9-6-10-18-64-45(70)16-17-46(64)71/h5,7-8,11-12,16-17,20-21,36,38-39,76H,4,6,9-10,13-15,18-19,22-28,56H2,1-3H3,(H,57,66)(H,58,67)(H,59,72)(H,60,68)(H,61,69)/t36-,38-,39-,54-/m0/s1
• InChIKey: VVHKEOGFRZQUCZ-GUQMQINKSA-N
• XLogP: 0.67
• TPSA: 310.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.20
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[(2S)-1-[[2-[[(2R)-2-amino-3-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-methylamino]-3-oxopropyl]sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The IUPAC name of N-[2-[[2-[[(2S)-1-[[2-[[(2R)-2-amino-3-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-methylamino]-3-oxopropyl]sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 168818552) is N-[2-[[2-[[(2S)-1-[[2-[[(2R)-2-amino-3-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-methylamino]-3-oxopropyl]sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

What is the SMILES notation for N-[2-[[2-[[(2S)-1-[[2-[[(2R)-2-amino-3-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-methylamino]-3-oxopropyl]sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The canonical SMILES for N-[2-[[2-[[(2S)-1-[[2-[[(2R)-2-amino-3-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-methylamino]-3-oxopropyl]sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N(C)C(=O)[C@@H](N)CSCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)CC3.

What is the InChIKey of N-[2-[[2-[[(2S)-1-[[2-[[(2R)-2-amino-3-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-methylamino]-3-oxopropyl]sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

The InChIKey is VVHKEOGFRZQUCZ-GUQMQINKSA-N. The full InChI is InChI=1S/C54H61FN10O12S/c1-4-54(76)34-20-40-49-32(25-65(40)51(73)33(34)26-77-53(54)75)48-39(15-14-31-29(2)35(55)21-37(62-49)47(31)48)63(3)52(74)36(56)27-78-28-60-43(68)23-59-50(72)38(19-30-11-7-5-8-12-30)61-44(69)24-58-42(67)22-57-41(66)13-9-6-10-18-64-45(70)16-17-46(64)71/h5,7-8,11-12,16-17,20-21,36,38-39,76H,4,6,9-10,13-15,18-19,22-28,56H2,1-3H3,(H,57,66)(H,58,67)(H,59,72)(H,60,68)(H,61,69)/t36-,38-,39-,54-/m0/s1.

What are the key properties of N-[2-[[2-[[(2S)-1-[[2-[[(2R)-2-amino-3-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-methylamino]-3-oxopropyl]sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

N-[2-[[2-[[(2S)-1-[[2-[[(2R)-2-amino-3-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-methylamino]-3-oxopropyl]sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 1093.20 g/mol, XLogP of 0.67, 23 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[[(2S)-1-[[2-[[(2R)-2-amino-3-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-methylamino]-3-oxopropyl]sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 168818552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).