N-[2-[[2-[[(2S)-1-[[2-[[1-cyclopropyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide — IUPAC name, SMILES, InChIKey & properties

Name: N-[2-[[2-[[(2S)-1-[[2-[[1-cyclopropyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[2-[[2-[[(2S)-1-[[2-[[1-cyclopropyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide

N-[2-[[2-[[(2S)-1-[[2-[[1-cyclopropyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide (PubChem CID 170074849) has the molecular formula C55H62FN9O13 and a molecular weight of 1076.15 g/mol. Its IUPAC name is N-[2-[[2-[[(2S)-1-[[2-[[1-cyclopropyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide.

Molecular Properties

Compound Name	N-[2-[[2-[[(2S)-1-[[2-[[1-cyclopropyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide
PubChem CID	170074849
Molecular Formula	C55H62FN9O13
Molecular Weight	1076.15 g/mol
Exact Mass	1075.45
IUPAC Name	N-[2-[[2-[[(2S)-1-[[2-[[1-cyclopropyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide
SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)C(OCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)CCC1=O)C1CC1)CC3
InChI	InChI=1S/C55H62FN9O13/c1-3-55(76)35-21-40-49-33(26-65(40)53(74)34(35)27-77-54(55)75)48-37(16-15-32-29(2)36(56)22-38(62-49)47(32)48)63-52(73)50(31-13-14-31)78-28-60-43(68)24-59-51(72)39(20-30-10-6-4-7-11-30)61-44(69)25-58-42(67)23-57-41(66)12-8-5-9-19-64-45(70)17-18-46(64)71/h4,6-7,10-11,21-22,31,37,39,50,76H,3,5,8-9,12-20,23-28H2,1-2H3,(H,57,66)(H,58,67)(H,59,72)(H,60,68)(H,61,69)(H,63,73)/t37-,39-,50?,55-/m0/s1
InChIKey	WGNQXZBJNQPRRX-ARXMCJKUSA-N
XLogP	1.29
TPSA	302.63 Å²
H-Bond Donors	7
H-Bond Acceptors	15
Rotatable Bonds	23
Heavy Atoms	78
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.15
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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'}

Analyze N-[2-[[2-[[(2S)-1-[[2-[[1-cyclopropyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[(2S)-1-[[2-[[1-cyclopropyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide?

The IUPAC name of N-[2-[[2-[[(2S)-1-[[2-[[1-cyclopropyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide (CID 170074849) is N-[2-[[2-[[(2S)-1-[[2-[[1-cyclopropyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide.

What is the SMILES notation for N-[2-[[2-[[(2S)-1-[[2-[[1-cyclopropyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide?

The canonical SMILES for N-[2-[[2-[[(2S)-1-[[2-[[1-cyclopropyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)C(OCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)CCC1=O)C1CC1)CC3.

What is the InChIKey of N-[2-[[2-[[(2S)-1-[[2-[[1-cyclopropyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide?

The InChIKey is WGNQXZBJNQPRRX-ARXMCJKUSA-N. The full InChI is InChI=1S/C55H62FN9O13/c1-3-55(76)35-21-40-49-33(26-65(40)53(74)34(35)27-77-54(55)75)48-37(16-15-32-29(2)36(56)22-38(62-49)47(32)48)63-52(73)50(31-13-14-31)78-28-60-43(68)24-59-51(72)39(20-30-10-6-4-7-11-30)61-44(69)25-58-42(67)23-57-41(66)12-8-5-9-19-64-45(70)17-18-46(64)71/h4,6-7,10-11,21-22,31,37,39,50,76H,3,5,8-9,12-20,23-28H2,1-2H3,(H,57,66)(H,58,67)(H,59,72)(H,60,68)(H,61,69)(H,63,73)/t37-,39-,50?,55-/m0/s1.

What are the key properties of N-[2-[[2-[[(2S)-1-[[2-[[1-cyclopropyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide?

Where does this data come from?

All data for N-[2-[[2-[[(2S)-1-[[2-[[1-cyclopropyl-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-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrolidin-1-yl)hexanamide is sourced from PubChem (CID 170074849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).