9H-fluoren-9-ylmethyl N-[1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-3-yl]carbamate

C60H51Cl2N3O6 — CID 118254401

IUPAC9H-fluoren-9-ylmethyl N-[1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-3-yl]carbamate
SMILESO=C(NC(CC(=O)N1C[C@@H](CCl)c2c1cc(OCc1ccccc1)c1ccccc21)CC(=O)N1C[C@@H](CCl)c2c1cc(OCc1ccccc1)c1ccccc21)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C60H51Cl2N3O6/c61-31-40-33-64(52-29-54(69-35-38-15-3-1-4-16-38)47-23-11-13-25-49(47)58(40)52)56(66)27-42(63-60(68)71-37-51-45-21-9-7-19-43(45)44-20-8-10-22-46(44)51)28-57(67)65-34-41(32-62)59-50-26-14-12-24-48(50)55(30-53(59)65)70-36-39-17-5-2-6-18-39/h1-26,29-30,40-42,51H,27-28,31-37H2,(H,63,68)/t40-,41-/m1/s1
InChIKeyMRNLCWQFCZHIEB-GYOJGHLZSA-N
MW980.99 g/mol
LogP12.88
Rot. Bonds15

About 9H-fluoren-9-ylmethyl N-[1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-3-yl]carbamate

9H-fluoren-9-ylmethyl N-[1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-3-yl]carbamate (PubChem CID 118254401) has the molecular formula C60H51Cl2N3O6 and a molecular weight of 980.99 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-3-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-3-yl]carbamate
PubChem CID118254401
Molecular FormulaC60H51Cl2N3O6
Molecular Weight980.99 g/mol
Exact Mass979.32
IUPAC Name9H-fluoren-9-ylmethyl N-[1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-3-yl]carbamate
SMILESO=C(NC(CC(=O)N1C[C@@H](CCl)c2c1cc(OCc1ccccc1)c1ccccc21)CC(=O)N1C[C@@H](CCl)c2c1cc(OCc1ccccc1)c1ccccc21)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C60H51Cl2N3O6/c61-31-40-33-64(52-29-54(69-35-38-15-3-1-4-16-38)47-23-11-13-25-49(47)58(40)52)56(66)27-42(63-60(68)71-37-51-45-21-9-7-19-43(45)44-20-8-10-22-46(44)51)28-57(67)65-34-41(32-62)59-50-26-14-12-24-48(50)55(30-53(59)65)70-36-39-17-5-2-6-18-39/h1-26,29-30,40-42,51H,27-28,31-37H2,(H,63,68)/t40-,41-/m1/s1
InChIKeyMRNLCWQFCZHIEB-GYOJGHLZSA-N
XLogP12.88
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.99
LogP ≤ 512.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

8-(chloromethyl)-6-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid
CID 122213225
(2S)-2-aminopentanedioic acid;(2S)-2-aminopentanedioyl dichloride;(1S)-1-(chloromethyl)-5-phenylmethoxy-2,3-dihydro-1H-benzo[e]indole;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[(2S)-1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-2-yl]carbamate
CID 157499563
3-(9H-fluoren-9-ylmethoxycarbonyl)-1-(hydroxymethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-8-carboxylic acid
CID 91067962
9H-fluoren-9-ylmethyl 2,5-bis[(1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]pyrrole-1-carboxylate
CID 118265216
3-[1-(chloromethyl)-5-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]-1,2-dihydrobenzo[e]indole-3-carbonyl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 138457684
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 3337413
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-5-phenylpentanoic acid
CID 2761612
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 75628880
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 10049854
9H-fluoren-9-ylmethyl N-[(2R)-1-hydroxy-4-phenylbutan-2-yl]carbamate
CID 155904032
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7158569
(3S)-4-cyclopropyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 171703009

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-3-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-3-yl]carbamate (CID 118254401) is 9H-fluoren-9-ylmethyl N-[1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-3-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-3-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-3-yl]carbamate is O=C(NC(CC(=O)N1C[C@@H](CCl)c2c1cc(OCc1ccccc1)c1ccccc21)CC(=O)N1C[C@@H](CCl)c2c1cc(OCc1ccccc1)c1ccccc21)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-3-yl]carbamate?
The InChIKey is MRNLCWQFCZHIEB-GYOJGHLZSA-N. The full InChI is InChI=1S/C60H51Cl2N3O6/c61-31-40-33-64(52-29-54(69-35-38-15-3-1-4-16-38)47-23-11-13-25-49(47)58(40)52)56(66)27-42(63-60(68)71-37-51-45-21-9-7-19-43(45)44-20-8-10-22-46(44)51)28-57(67)65-34-41(32-62)59-50-26-14-12-24-48(50)55(30-53(59)65)70-36-39-17-5-2-6-18-39/h1-26,29-30,40-42,51H,27-28,31-37H2,(H,63,68)/t40-,41-/m1/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-3-yl]carbamate?
9H-fluoren-9-ylmethyl N-[1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-3-yl]carbamate has a molecular weight of 980.99 g/mol, XLogP of 12.88, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[1,5-bis[(1S)-1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indol-3-yl]-1,5-dioxopentan-3-yl]carbamate is sourced from PubChem (CID 118254401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).