[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[[3-[2-[[(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]amino]-2-oxoethyl]phenoxy]carbonyl-methylamino]methyl]pyrrolidine-1-carboxylate

C81H87FN12O18 — CID 176763370

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[[3-[2-[[(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]amino]-2-oxoethyl]phenoxy]carbonyl-methylamino]methyl]pyrrolidine-1-carboxylate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[[3-[2-[[(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]amino]-2-oxoethyl]phenoxy]carbonyl-methylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 176763370) has the molecular formula C81H87FN12O18 and a molecular weight of 1535.65 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[[3-[2-[[(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]amino]-2-oxoethyl]phenoxy]carbonyl-methylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[[3-[2-[[(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]amino]-2-oxoethyl]phenoxy]carbonyl-methylamino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 176763370
• Molecular Formula: C81H87FN12O18
• Molecular Weight: 1535.65 g/mol
• Exact Mass: 1534.62
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[[3-[2-[[(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]amino]-2-oxoethyl]phenoxy]carbonyl-methylamino]methyl]pyrrolidine-1-carboxylate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)Cc1cccc(OC(=O)N(C)CC2CCCN2C(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N[C@H]4CCOC4=O)NC(=O)OCC4c5ccccc5-c5ccccc54)C(C)C)cc2)c1)CC3
• InChI: InChI=1S/C81H87FN12O18/c1-6-81(107)57-34-64-70-54(38-94(64)74(100)56(57)41-109-76(81)102)68-59(27-26-49-43(4)58(82)35-62(88-70)67(49)68)86-65(95)33-45-14-11-16-48(32-45)112-79(105)92(5)37-47-15-13-30-93(47)80(106)111-39-44-22-24-46(25-23-44)85-71(97)60(21-12-29-84-77(83)103)89-73(99)69(42(2)3)91-72(98)63(36-66(96)87-61-28-31-108-75(61)101)90-78(104)110-40-55-52-19-9-7-17-50(52)51-18-8-10-20-53(51)55/h7-11,14,16-20,22-25,32,34-35,42,47,55,59-61,63,69,107H,6,12-13,15,21,26-31,33,36-41H2,1-5H3,(H,85,97)(H,86,95)(H,87,96)(H,89,99)(H,90,104)(H,91,98)(H3,83,84,103)/t47?,59-,60-,61-,63-,69-,81-/m0/s1
• InChIKey: VPNYQKFGBDWPJR-MJQITJOMSA-N
• XLogP: 6.85
• TPSA: 405.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1535.65
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[[3-[2-[[(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]amino]-2-oxoethyl]phenoxy]carbonyl-methylamino]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[[3-[2-[[(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]amino]-2-oxoethyl]phenoxy]carbonyl-methylamino]methyl]pyrrolidine-1-carboxylate (CID 176763370) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[[3-[2-[[(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]amino]-2-oxoethyl]phenoxy]carbonyl-methylamino]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[[3-[2-[[(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]amino]-2-oxoethyl]phenoxy]carbonyl-methylamino]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[[3-[2-[[(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]amino]-2-oxoethyl]phenoxy]carbonyl-methylamino]methyl]pyrrolidine-1-carboxylate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)Cc1cccc(OC(=O)N(C)CC2CCCN2C(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N[C@H]4CCOC4=O)NC(=O)OCC4c5ccccc5-c5ccccc54)C(C)C)cc2)c1)CC3.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[[3-[2-[[(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]amino]-2-oxoethyl]phenoxy]carbonyl-methylamino]methyl]pyrrolidine-1-carboxylate?

The InChIKey is VPNYQKFGBDWPJR-MJQITJOMSA-N. The full InChI is InChI=1S/C81H87FN12O18/c1-6-81(107)57-34-64-70-54(38-94(64)74(100)56(57)41-109-76(81)102)68-59(27-26-49-43(4)58(82)35-62(88-70)67(49)68)86-65(95)33-45-14-11-16-48(32-45)112-79(105)92(5)37-47-15-13-30-93(47)80(106)111-39-44-22-24-46(25-23-44)85-71(97)60(21-12-29-84-77(83)103)89-73(99)69(42(2)3)91-72(98)63(36-66(96)87-61-28-31-108-75(61)101)90-78(104)110-40-55-52-19-9-7-17-50(52)51-18-8-10-20-53(51)55/h7-11,14,16-20,22-25,32,34-35,42,47,55,59-61,63,69,107H,6,12-13,15,21,26-31,33,36-41H2,1-5H3,(H,85,97)(H,86,95)(H,87,96)(H,89,99)(H,90,104)(H,91,98)(H3,83,84,103)/t47?,59-,60-,61-,63-,69-,81-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[[3-[2-[[(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]amino]-2-oxoethyl]phenoxy]carbonyl-methylamino]methyl]pyrrolidine-1-carboxylate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[[3-[2-[[(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]amino]-2-oxoethyl]phenoxy]carbonyl-methylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 1535.65 g/mol, XLogP of 6.85, 26 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-[[(3S)-2-oxooxolan-3-yl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[[3-[2-[[(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]amino]-2-oxoethyl]phenoxy]carbonyl-methylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 176763370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).