[(2S)-1-[[(3R)-3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid

C33H40Cl2FN5O5 — CID 67466389

IUPAC[(2S)-1-[[(3R)-3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid
SMILESCCC(C)[C@H](NC(=O)[C@@]1(NC(=O)[C@H](C(C)CC)N(Cc2ccc(F)cc2)C(=O)O)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O
InChIInChI=1S/C33H40Cl2FN5O5/c1-5-17(3)26(29(37)42)39-31(44)33(12-11-25-23(15-33)22-13-20(34)14-24(35)27(22)38-25)40-30(43)28(18(4)6-2)41(32(45)46)16-19-7-9-21(36)10-8-19/h7-10,13-14,17-18,26,28,38H,5-6,11-12,15-16H2,1-4H3,(H2,37,42)(H,39,44)(H,40,43)(H,45,46)/t17?,18?,26-,28-,33+/m0/s1
InChIKeyWMHPJBOSBDTIRM-IQDKXGOWSA-N
MW676.62 g/mol
LogP5.57
Rot. Bonds12

About [(2S)-1-[[(3R)-3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid

[(2S)-1-[[(3R)-3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid (PubChem CID 67466389) has the molecular formula C33H40Cl2FN5O5 and a molecular weight of 676.62 g/mol. Its IUPAC name is [(2S)-1-[[(3R)-3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(3R)-3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid
PubChem CID67466389
Molecular FormulaC33H40Cl2FN5O5
Molecular Weight676.62 g/mol
Exact Mass675.24
IUPAC Name[(2S)-1-[[(3R)-3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid
SMILESCCC(C)[C@H](NC(=O)[C@@]1(NC(=O)[C@H](C(C)CC)N(Cc2ccc(F)cc2)C(=O)O)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O
InChIInChI=1S/C33H40Cl2FN5O5/c1-5-17(3)26(29(37)42)39-31(44)33(12-11-25-23(15-33)22-13-20(34)14-24(35)27(22)38-25)40-30(43)28(18(4)6-2)41(32(45)46)16-19-7-9-21(36)10-8-19/h7-10,13-14,17-18,26,28,38H,5-6,11-12,15-16H2,1-4H3,(H2,37,42)(H,39,44)(H,40,43)(H,45,46)/t17?,18?,26-,28-,33+/m0/s1
InChIKeyWMHPJBOSBDTIRM-IQDKXGOWSA-N
XLogP5.57
TPSA157.62 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.62
LogP ≤ 55.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze [(2S)-1-[[(3R)-3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid with MolForge

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Related Compounds

[(3S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid
CID 67466387
[(3S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(2-methoxyphenyl)methyl]carbamic acid
CID 67465546
[(2S)-1-[[(3R)-3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(2-methylphenyl)methyl]carbamic acid
CID 67466434
[1-[[(3R)-3-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-5,5,5-trifluoro-3,4-dimethyl-1-oxopentan-2-yl]-benzylcarbamic acid
CID 67466334
[(2S)-1-[[3-[carbamoyl(2-methylbutyl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-chlorophenyl)methyl]carbamic acid
CID 67465734
(3R)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide
CID 25157390
[(2S)-1-[[3-[(1-amino-1-sulfanylidenepentan-2-yl)-methylcarbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid
CID 87410326
[(2S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-benzylcarbamic acid
CID 87409201
(3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-8-chloro-6-fluoro-3-[[(2S)-2-[2-(4-fluorophenyl)ethylamino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide
CID 11643162
[(2S)-1-[[3-[carbamoyl(2-methylbutyl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(2-chlorophenyl)methyl]carbamic acid
CID 67464564
benzyl N-[(2S)-1-[[(3R)-3-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90925736
(2-methylphenyl)methyl N-[(2S)-1-[[(3R)-3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 69043879

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3R)-3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid?
The IUPAC name of [(2S)-1-[[(3R)-3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid (CID 67466389) is [(2S)-1-[[(3R)-3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[(3R)-3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid?
The canonical SMILES for [(2S)-1-[[(3R)-3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid is CCC(C)[C@H](NC(=O)[C@@]1(NC(=O)[C@H](C(C)CC)N(Cc2ccc(F)cc2)C(=O)O)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O.
What is the InChIKey of [(2S)-1-[[(3R)-3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid?
The InChIKey is WMHPJBOSBDTIRM-IQDKXGOWSA-N. The full InChI is InChI=1S/C33H40Cl2FN5O5/c1-5-17(3)26(29(37)42)39-31(44)33(12-11-25-23(15-33)22-13-20(34)14-24(35)27(22)38-25)40-30(43)28(18(4)6-2)41(32(45)46)16-19-7-9-21(36)10-8-19/h7-10,13-14,17-18,26,28,38H,5-6,11-12,15-16H2,1-4H3,(H2,37,42)(H,39,44)(H,40,43)(H,45,46)/t17?,18?,26-,28-,33+/m0/s1.
What are the key properties of [(2S)-1-[[(3R)-3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid?
[(2S)-1-[[(3R)-3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid has a molecular weight of 676.62 g/mol, XLogP of 5.57, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3R)-3-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid is sourced from PubChem (CID 67466389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).