N-[2-[[2-[[(2S)-1-[[2-[[(1S)-1-cyclopropyl-2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide — IUPAC name, SMILES, InChIKey & properties

Name: N-[2-[[2-[[(2S)-1-[[2-[[(1S)-1-cyclopropyl-2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[2-[[2-[[(2S)-1-[[2-[[(1S)-1-cyclopropyl-2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-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]-2-oxoethoxy]methylamino]-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-[[(1S)-1-cyclopropyl-2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 167272727) has the molecular formula C55H60FN9O13 and a molecular weight of 1074.13 g/mol. Its IUPAC name is N-[2-[[2-[[(2S)-1-[[2-[[(1S)-1-cyclopropyl-2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-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]-2-oxoethoxy]methylamino]-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-[[(1S)-1-cyclopropyl-2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
PubChem CID	167272727
Molecular Formula	C55H60FN9O13
Molecular Weight	1074.13 g/mol
Exact Mass	1073.43
IUPAC Name	N-[2-[[2-[[(2S)-1-[[2-[[(1S)-1-cyclopropyl-2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILES	Cc1c(F)cc2nc3c(c4c2c1CC[C@@H]4N(C)C(=O)[C@@H](OCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)C1CC1)Cn1c-3cc2c(c1=O)COC(=O)[C@@]2(C)O
InChI	InChI=1S/C55H60FN9O13/c1-29-32-15-16-39(48-33-26-65-40(49(33)62-37(47(32)48)22-36(29)56)21-35-34(52(65)73)27-77-54(75)55(35,2)76)63(3)53(74)50(31-13-14-31)78-28-60-43(68)24-59-51(72)38(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/h4,6-7,10-11,17-18,21-22,31,38-39,50,76H,5,8-9,12-16,19-20,23-28H2,1-3H3,(H,57,66)(H,58,67)(H,59,72)(H,60,68)(H,61,69)/t38-,39-,50-,55-/m0/s1
InChIKey	WCZCEXQRSCTZDD-SUAGOTKQSA-N
XLogP	1.01
TPSA	293.84 Å²
H-Bond Donors	6
H-Bond Acceptors	15
Rotatable Bonds	22
Heavy Atoms	78
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.13
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	6
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-[[(1S)-1-cyclopropyl-2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[(2S)-1-[[2-[[(1S)-1-cyclopropyl-2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-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]-2-oxoethoxy]methylamino]-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-[[(1S)-1-cyclopropyl-2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 167272727) is N-[2-[[2-[[(2S)-1-[[2-[[(1S)-1-cyclopropyl-2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-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]-2-oxoethoxy]methylamino]-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-[[(1S)-1-cyclopropyl-2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-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]-2-oxoethoxy]methylamino]-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-[[(1S)-1-cyclopropyl-2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is Cc1c(F)cc2nc3c(c4c2c1CC[C@@H]4N(C)C(=O)[C@@H](OCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)C1CC1)Cn1c-3cc2c(c1=O)COC(=O)[C@@]2(C)O.

What is the InChIKey of N-[2-[[2-[[(2S)-1-[[2-[[(1S)-1-cyclopropyl-2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-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]-2-oxoethoxy]methylamino]-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 WCZCEXQRSCTZDD-SUAGOTKQSA-N. The full InChI is InChI=1S/C55H60FN9O13/c1-29-32-15-16-39(48-33-26-65-40(49(33)62-37(47(32)48)22-36(29)56)21-35-34(52(65)73)27-77-54(75)55(35,2)76)63(3)53(74)50(31-13-14-31)78-28-60-43(68)24-59-51(72)38(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/h4,6-7,10-11,17-18,21-22,31,38-39,50,76H,5,8-9,12-16,19-20,23-28H2,1-3H3,(H,57,66)(H,58,67)(H,59,72)(H,60,68)(H,61,69)/t38-,39-,50-,55-/m0/s1.

What are the key properties of N-[2-[[2-[[(2S)-1-[[2-[[(1S)-1-cyclopropyl-2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-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]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?

Where does this data come from?

All data for N-[2-[[2-[[(2S)-1-[[2-[[(1S)-1-cyclopropyl-2-[[(10S,23S)-18-fluoro-10-hydroxy-10,19-dimethyl-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]-2-oxoethoxy]methylamino]-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 167272727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).