(3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide

C33H40Cl2FN5O3S — CID 11549279

IUPAC(3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide
SMILESCCC(C)[C@H](NC(=O)Cc1ccccc1F)C(=O)N[C@]1(C(=O)NC(C(N)=S)[C@@H](C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIInChI=1S/C33H40Cl2FN5O3S/c1-5-17(3)27(30(37)45)40-32(44)33(12-11-25-22(16-33)21-14-20(34)15-23(35)29(21)38-25)41-31(43)28(18(4)6-2)39-26(42)13-19-9-7-8-10-24(19)36/h7-10,14-15,17-18,27-28,38H,5-6,11-13,16H2,1-4H3,(H2,37,45)(H,39,42)(H,40,44)(H,41,43)/t17-,18?,27?,28-,33+/m0/s1
InChIKeyASZQQRMLORLYOG-FHHWMBSYSA-N
MW676.69 g/mol
LogP5.55
Rot. Bonds12

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

(3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide (PubChem CID 11549279) has the molecular formula C33H40Cl2FN5O3S and a molecular weight of 676.69 g/mol. Its IUPAC name is (3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide
PubChem CID11549279
Molecular FormulaC33H40Cl2FN5O3S
Molecular Weight676.69 g/mol
Exact Mass675.22
IUPAC Name(3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide
SMILESCCC(C)[C@H](NC(=O)Cc1ccccc1F)C(=O)N[C@]1(C(=O)NC(C(N)=S)[C@@H](C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIInChI=1S/C33H40Cl2FN5O3S/c1-5-17(3)27(30(37)45)40-32(44)33(12-11-25-22(16-33)21-14-20(34)15-23(35)29(21)38-25)41-31(43)28(18(4)6-2)39-26(42)13-19-9-7-8-10-24(19)36/h7-10,14-15,17-18,27-28,38H,5-6,11-13,16H2,1-4H3,(H2,37,45)(H,39,42)(H,40,44)(H,41,43)/t17-,18?,27?,28-,33+/m0/s1
InChIKeyASZQQRMLORLYOG-FHHWMBSYSA-N
XLogP5.55
TPSA129.11 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.69
LogP ≤ 55.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of (3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide (CID 11549279) is (3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide.
What is the SMILES notation for (3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for (3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide is CCC(C)[C@H](NC(=O)Cc1ccccc1F)C(=O)N[C@]1(C(=O)NC(C(N)=S)[C@@H](C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1.
What is the InChIKey of (3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
The InChIKey is ASZQQRMLORLYOG-FHHWMBSYSA-N. The full InChI is InChI=1S/C33H40Cl2FN5O3S/c1-5-17(3)27(30(37)45)40-32(44)33(12-11-25-22(16-33)21-14-20(34)15-23(35)29(21)38-25)41-31(43)28(18(4)6-2)39-26(42)13-19-9-7-8-10-24(19)36/h7-10,14-15,17-18,27-28,38H,5-6,11-13,16H2,1-4H3,(H2,37,45)(H,39,42)(H,40,44)(H,41,43)/t17-,18?,27?,28-,33+/m0/s1.
What are the key properties of (3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide?
(3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide has a molecular weight of 676.69 g/mol, XLogP of 5.55, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 11549279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).