(2,6-difluorophenyl)methyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate

C33H39Cl2F2N5O5 — CID 11513168

IUPAC(2,6-difluorophenyl)methyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OCc1c(F)cccc1F)C(=O)N[C@]1(C(=O)N[C@H](C(N)=O)[C@@H](C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIInChI=1S/C33H39Cl2F2N5O5/c1-5-16(3)26(29(38)43)40-31(45)33(11-10-25-20(14-33)19-12-18(34)13-22(35)28(19)39-25)42-30(44)27(17(4)6-2)41-32(46)47-15-21-23(36)8-7-9-24(21)37/h7-9,12-13,16-17,26-27,39H,5-6,10-11,14-15H2,1-4H3,(H2,38,43)(H,40,45)(H,41,46)(H,42,44)/t16-,17?,26-,27?,33+/m0/s1
InChIKeyVYBYHGYSCXQFNX-CXDNWWMVSA-N
MW694.61 g/mol
LogP5.45
Rot. Bonds12

About (2,6-difluorophenyl)methyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate

(2,6-difluorophenyl)methyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 11513168) has the molecular formula C33H39Cl2F2N5O5 and a molecular weight of 694.61 g/mol. Its IUPAC name is (2,6-difluorophenyl)methyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name(2,6-difluorophenyl)methyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID11513168
Molecular FormulaC33H39Cl2F2N5O5
Molecular Weight694.61 g/mol
Exact Mass693.23
IUPAC Name(2,6-difluorophenyl)methyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OCc1c(F)cccc1F)C(=O)N[C@]1(C(=O)N[C@H](C(N)=O)[C@@H](C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIInChI=1S/C33H39Cl2F2N5O5/c1-5-16(3)26(29(38)43)40-31(45)33(11-10-25-20(14-33)19-12-18(34)13-22(35)28(19)39-25)42-30(44)27(17(4)6-2)41-32(46)47-15-21-23(36)8-7-9-24(21)37/h7-9,12-13,16-17,26-27,39H,5-6,10-11,14-15H2,1-4H3,(H2,38,43)(H,40,45)(H,41,46)(H,42,44)/t16-,17?,26-,27?,33+/m0/s1
InChIKeyVYBYHGYSCXQFNX-CXDNWWMVSA-N
XLogP5.45
TPSA155.41 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.61
LogP ≤ 55.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)methyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of (2,6-difluorophenyl)methyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate (CID 11513168) is (2,6-difluorophenyl)methyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for (2,6-difluorophenyl)methyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for (2,6-difluorophenyl)methyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OCc1c(F)cccc1F)C(=O)N[C@]1(C(=O)N[C@H](C(N)=O)[C@@H](C)CC)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1.
What is the InChIKey of (2,6-difluorophenyl)methyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is VYBYHGYSCXQFNX-CXDNWWMVSA-N. The full InChI is InChI=1S/C33H39Cl2F2N5O5/c1-5-16(3)26(29(38)43)40-31(45)33(11-10-25-20(14-33)19-12-18(34)13-22(35)28(19)39-25)42-30(44)27(17(4)6-2)41-32(46)47-15-21-23(36)8-7-9-24(21)37/h7-9,12-13,16-17,26-27,39H,5-6,10-11,14-15H2,1-4H3,(H2,38,43)(H,40,45)(H,41,46)(H,42,44)/t16-,17?,26-,27?,33+/m0/s1.
What are the key properties of (2,6-difluorophenyl)methyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate?
(2,6-difluorophenyl)methyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 694.61 g/mol, XLogP of 5.45, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)methyl N-[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]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 11513168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).