tert-butyl 5-[[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate

C31H38ClN5O5 — CID 118129571

IUPACtert-butyl 5-[[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCl)c2c1cc(OCc1ccc(NC(=O)[C@@H](N)CCCNC(N)=O)cc1)c1ccccc21
InChIInChI=1S/C31H38ClN5O5/c1-31(2,3)42-30(40)37-17-20(16-32)27-23-8-5-4-7-22(23)26(15-25(27)37)41-18-19-10-12-21(13-11-19)36-28(38)24(33)9-6-14-35-29(34)39/h4-5,7-8,10-13,15,20,24H,6,9,14,16-18,33H2,1-3H3,(H,36,38)(H3,34,35,39)/t20?,24-/m0/s1
InChIKeyIBUBEKMWSSANBB-JWIMYKKASA-N
MW596.13 g/mol
LogP5.21
Rot. Bonds10

About tert-butyl 5-[[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate

tert-butyl 5-[[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate (PubChem CID 118129571) has the molecular formula C31H38ClN5O5 and a molecular weight of 596.13 g/mol. Its IUPAC name is tert-butyl 5-[[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
PubChem CID118129571
Molecular FormulaC31H38ClN5O5
Molecular Weight596.13 g/mol
Exact Mass595.26
IUPAC Nametert-butyl 5-[[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCl)c2c1cc(OCc1ccc(NC(=O)[C@@H](N)CCCNC(N)=O)cc1)c1ccccc21
InChIInChI=1S/C31H38ClN5O5/c1-31(2,3)42-30(40)37-17-20(16-32)27-23-8-5-4-7-22(23)26(15-25(27)37)41-18-19-10-12-21(13-11-19)36-28(38)24(33)9-6-14-35-29(34)39/h4-5,7-8,10-13,15,20,24H,6,9,14,16-18,33H2,1-3H3,(H,36,38)(H3,34,35,39)/t20?,24-/m0/s1
InChIKeyIBUBEKMWSSANBB-JWIMYKKASA-N
XLogP5.21
TPSA149.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.13
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate with MolForge

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Related Compounds

3-O-tert-butyl 7-O-methyl 1-(chloromethyl)-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3,7-dicarboxylate
CID 137385099
tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 15485854
tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 11212678
3-O,6-O-ditert-butyl 2-O-methyl 8-(chloromethyl)-4-phenylmethoxy-7,8-dihydropyrrolo[3,2-e]indole-2,3,6-tricarboxylate
CID 10918841
tert-butyl (6S,6aS)-3-[6-[(1R)-5-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indol-3-yl]-6-oxohexoxy]-6-hydroxy-2-methoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 158076735
(1S)-5-[(4-aminophenyl)methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylic acid
CID 135149153
tert-butyl 1-(hydroxymethyl)-7-phenylmethoxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate
CID 10526795
tert-butyl (3S)-3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indole-1-carboxylate
CID 10664394
tert-butyl (8S)-8-(chloromethyl)-1-methyl-4-phenylmethoxy-7,8-dihydro-2H-pyrrolo[3,2-e]indazole-6-carboxylate
CID 100942015
[4-[[(2R)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 118017261
tert-butyl 1-(hydroxymethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 58260025
tert-butyl (1S)-1-(chloromethyl)-8-[[2-[(2-methoxycarbonyl-1H-indol-5-yl)carbamoyl]-1H-indol-5-yl]carbamoyl]-5-phenylmethoxy-1,2-dihydropyrrolo[3,2-f]quinoline-3-carboxylate
CID 101142928

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate?
The IUPAC name of tert-butyl 5-[[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate (CID 118129571) is tert-butyl 5-[[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate.
What is the SMILES notation for tert-butyl 5-[[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate?
The canonical SMILES for tert-butyl 5-[[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate is CC(C)(C)OC(=O)N1CC(CCl)c2c1cc(OCc1ccc(NC(=O)[C@@H](N)CCCNC(N)=O)cc1)c1ccccc21.
What is the InChIKey of tert-butyl 5-[[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate?
The InChIKey is IBUBEKMWSSANBB-JWIMYKKASA-N. The full InChI is InChI=1S/C31H38ClN5O5/c1-31(2,3)42-30(40)37-17-20(16-32)27-23-8-5-4-7-22(23)26(15-25(27)37)41-18-19-10-12-21(13-11-19)36-28(38)24(33)9-6-14-35-29(34)39/h4-5,7-8,10-13,15,20,24H,6,9,14,16-18,33H2,1-3H3,(H,36,38)(H3,34,35,39)/t20?,24-/m0/s1.
What are the key properties of tert-butyl 5-[[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate?
tert-butyl 5-[[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate has a molecular weight of 596.13 g/mol, XLogP of 5.21, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[4-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxy]-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate is sourced from PubChem (CID 118129571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).