(3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide

C33H41Cl2FN6O4 — CID 11506003

IUPAC(3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@]1(NC(=O)[C@H](CCCCN)NC(=O)CCc2ccc(F)cc2)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O
InChIInChI=1S/C33H41Cl2FN6O4/c1-18(2)28(30(38)44)41-32(46)33(13-12-25-23(17-33)22-15-20(34)16-24(35)29(22)40-25)42-31(45)26(5-3-4-14-37)39-27(43)11-8-19-6-9-21(36)10-7-19/h6-7,9-10,15-16,18,26,28,40H,3-5,8,11-14,17,37H2,1-2H3,(H2,38,44)(H,39,43)(H,41,46)(H,42,45)/t26-,28-,33+/m0/s1
InChIKeyDGDFWJFMAOSINY-KZUOFUCBSA-N
MW675.63 g/mol
LogP3.83
Rot. Bonds14

About (3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide

(3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide (PubChem CID 11506003) has the molecular formula C33H41Cl2FN6O4 and a molecular weight of 675.63 g/mol. Its IUPAC name is (3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound Name(3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide
PubChem CID11506003
Molecular FormulaC33H41Cl2FN6O4
Molecular Weight675.63 g/mol
Exact Mass674.26
IUPAC Name(3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@]1(NC(=O)[C@H](CCCCN)NC(=O)CCc2ccc(F)cc2)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O
InChIInChI=1S/C33H41Cl2FN6O4/c1-18(2)28(30(38)44)41-32(46)33(13-12-25-23(17-33)22-15-20(34)16-24(35)29(22)40-25)42-31(45)26(5-3-4-14-37)39-27(43)11-8-19-6-9-21(36)10-7-19/h6-7,9-10,15-16,18,26,28,40H,3-5,8,11-14,17,37H2,1-2H3,(H2,38,44)(H,39,43)(H,41,46)(H,42,45)/t26-,28-,33+/m0/s1
InChIKeyDGDFWJFMAOSINY-KZUOFUCBSA-N
XLogP3.83
TPSA172.20 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.63
LogP ≤ 53.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of (3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide (CID 11506003) is (3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide.
What is the SMILES notation for (3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for (3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide is CC(C)[C@H](NC(=O)[C@@]1(NC(=O)[C@H](CCCCN)NC(=O)CCc2ccc(F)cc2)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O.
What is the InChIKey of (3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The InChIKey is DGDFWJFMAOSINY-KZUOFUCBSA-N. The full InChI is InChI=1S/C33H41Cl2FN6O4/c1-18(2)28(30(38)44)41-32(46)33(13-12-25-23(17-33)22-15-20(34)16-24(35)29(22)40-25)42-31(45)26(5-3-4-14-37)39-27(43)11-8-19-6-9-21(36)10-7-19/h6-7,9-10,15-16,18,26,28,40H,3-5,8,11-14,17,37H2,1-2H3,(H2,38,44)(H,39,43)(H,41,46)(H,42,45)/t26-,28-,33+/m0/s1.
What are the key properties of (3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
(3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide has a molecular weight of 675.63 g/mol, XLogP of 3.83, 14 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-6-amino-2-[3-(4-fluorophenyl)propanoylamino]hexanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 11506003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).