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

C26H35ClFN5O4S — CID 87630924

IUPAC[(3S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCC[C@H](C)C(NC(=O)O)C(=O)N[C@]1(C(=O)NC(C(N)=S)[C@@H](C)CC)CCc2[nH]c3c(Cl)cc(F)cc3c2C1
InChIInChI=1S/C26H35ClFN5O4S/c1-5-12(3)19(22(29)38)31-24(35)26(33-23(34)20(13(4)6-2)32-25(36)37)8-7-18-16(11-26)15-9-14(28)10-17(27)21(15)30-18/h9-10,12-13,19-20,30,32H,5-8,11H2,1-4H3,(H2,29,38)(H,31,35)(H,33,34)(H,36,37)/t12-,13-,19?,20?,26+/m0/s1
InChIKeyLSJDIMUFROLVJS-NVDMRMRXSA-N
MW568.12 g/mol
LogP3.80
Rot. Bonds10

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

[(3S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid (PubChem CID 87630924) has the molecular formula C26H35ClFN5O4S and a molecular weight of 568.12 g/mol. Its IUPAC name is [(3S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid
PubChem CID87630924
Molecular FormulaC26H35ClFN5O4S
Molecular Weight568.12 g/mol
Exact Mass567.21
IUPAC Name[(3S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCC[C@H](C)C(NC(=O)O)C(=O)N[C@]1(C(=O)NC(C(N)=S)[C@@H](C)CC)CCc2[nH]c3c(Cl)cc(F)cc3c2C1
InChIInChI=1S/C26H35ClFN5O4S/c1-5-12(3)19(22(29)38)31-24(35)26(33-23(34)20(13(4)6-2)32-25(36)37)8-7-18-16(11-26)15-9-14(28)10-17(27)21(15)30-18/h9-10,12-13,19-20,30,32H,5-8,11H2,1-4H3,(H2,29,38)(H,31,35)(H,33,34)(H,36,37)/t12-,13-,19?,20?,26+/m0/s1
InChIKeyLSJDIMUFROLVJS-NVDMRMRXSA-N
XLogP3.80
TPSA149.34 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.12
LogP ≤ 53.80
H-Bond Donors ≤ 56
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 [(3S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid?
The IUPAC name of [(3S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid (CID 87630924) is [(3S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid?
The canonical SMILES for [(3S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid is CC[C@H](C)C(NC(=O)O)C(=O)N[C@]1(C(=O)NC(C(N)=S)[C@@H](C)CC)CCc2[nH]c3c(Cl)cc(F)cc3c2C1.
What is the InChIKey of [(3S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid?
The InChIKey is LSJDIMUFROLVJS-NVDMRMRXSA-N. The full InChI is InChI=1S/C26H35ClFN5O4S/c1-5-12(3)19(22(29)38)31-24(35)26(33-23(34)20(13(4)6-2)32-25(36)37)8-7-18-16(11-26)15-9-14(28)10-17(27)21(15)30-18/h9-10,12-13,19-20,30,32H,5-8,11H2,1-4H3,(H2,29,38)(H,31,35)(H,33,34)(H,36,37)/t12-,13-,19?,20?,26+/m0/s1.
What are the key properties of [(3S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid?
[(3S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid has a molecular weight of 568.12 g/mol, XLogP of 3.80, 10 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-8-chloro-6-fluoro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 87630924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).