2-[4-[[(3R)-3-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyloxy-hydroxyphosphoryl]oxyphenyl]ethylcarbamic acid

C29H34Cl2N5O9P — CID 69292997

IUPAC2-[4-[[(3R)-3-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyloxy-hydroxyphosphoryl]oxyphenyl]ethylcarbamic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@]1(NC(=O)OP(=O)(O)Oc2ccc(CCNC(=O)O)cc2)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O
InChIInChI=1S/C29H34Cl2N5O9P/c1-3-15(2)23(25(32)37)35-26(38)29(10-8-22-20(14-29)19-12-17(30)13-21(31)24(19)34-22)36-28(41)45-46(42,43)44-18-6-4-16(5-7-18)9-11-33-27(39)40/h4-7,12-13,15,23,33-34H,3,8-11,14H2,1-2H3,(H2,32,37)(H,35,38)(H,36,41)(H,39,40)(H,42,43)/t15-,23-,29+/m0/s1
InChIKeyBPIMSBUOJQCCSC-MUCHMKMHSA-N
MW698.50 g/mol
LogP4.43
Rot. Bonds12

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

2-[4-[[(3R)-3-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyloxy-hydroxyphosphoryl]oxyphenyl]ethylcarbamic acid (PubChem CID 69292997) has the molecular formula C29H34Cl2N5O9P and a molecular weight of 698.50 g/mol. Its IUPAC name is 2-[4-[[(3R)-3-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyloxy-hydroxyphosphoryl]oxyphenyl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[4-[[(3R)-3-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyloxy-hydroxyphosphoryl]oxyphenyl]ethylcarbamic acid
PubChem CID69292997
Molecular FormulaC29H34Cl2N5O9P
Molecular Weight698.50 g/mol
Exact Mass697.15
IUPAC Name2-[4-[[(3R)-3-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyloxy-hydroxyphosphoryl]oxyphenyl]ethylcarbamic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@]1(NC(=O)OP(=O)(O)Oc2ccc(CCNC(=O)O)cc2)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O
InChIInChI=1S/C29H34Cl2N5O9P/c1-3-15(2)23(25(32)37)35-26(38)29(10-8-22-20(14-29)19-12-17(30)13-21(31)24(19)34-22)36-28(41)45-46(42,43)44-18-6-4-16(5-7-18)9-11-33-27(39)40/h4-7,12-13,15,23,33-34H,3,8-11,14H2,1-2H3,(H2,32,37)(H,35,38)(H,36,41)(H,39,40)(H,42,43)/t15-,23-,29+/m0/s1
InChIKeyBPIMSBUOJQCCSC-MUCHMKMHSA-N
XLogP4.43
TPSA222.17 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.50
LogP ≤ 54.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-3-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyloxy-hydroxyphosphoryl]oxyphenyl]ethylcarbamic acid?
The IUPAC name of 2-[4-[[(3R)-3-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyloxy-hydroxyphosphoryl]oxyphenyl]ethylcarbamic acid (CID 69292997) is 2-[4-[[(3R)-3-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyloxy-hydroxyphosphoryl]oxyphenyl]ethylcarbamic acid.
What is the SMILES notation for 2-[4-[[(3R)-3-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyloxy-hydroxyphosphoryl]oxyphenyl]ethylcarbamic acid?
The canonical SMILES for 2-[4-[[(3R)-3-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyloxy-hydroxyphosphoryl]oxyphenyl]ethylcarbamic acid is CC[C@H](C)[C@H](NC(=O)[C@@]1(NC(=O)OP(=O)(O)Oc2ccc(CCNC(=O)O)cc2)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O.
What is the InChIKey of 2-[4-[[(3R)-3-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyloxy-hydroxyphosphoryl]oxyphenyl]ethylcarbamic acid?
The InChIKey is BPIMSBUOJQCCSC-MUCHMKMHSA-N. The full InChI is InChI=1S/C29H34Cl2N5O9P/c1-3-15(2)23(25(32)37)35-26(38)29(10-8-22-20(14-29)19-12-17(30)13-21(31)24(19)34-22)36-28(41)45-46(42,43)44-18-6-4-16(5-7-18)9-11-33-27(39)40/h4-7,12-13,15,23,33-34H,3,8-11,14H2,1-2H3,(H2,32,37)(H,35,38)(H,36,41)(H,39,40)(H,42,43)/t15-,23-,29+/m0/s1.
What are the key properties of 2-[4-[[(3R)-3-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyloxy-hydroxyphosphoryl]oxyphenyl]ethylcarbamic acid?
2-[4-[[(3R)-3-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyloxy-hydroxyphosphoryl]oxyphenyl]ethylcarbamic acid has a molecular weight of 698.50 g/mol, XLogP of 4.43, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-3-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]carbamoyloxy-hydroxyphosphoryl]oxyphenyl]ethylcarbamic acid is sourced from PubChem (CID 69292997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).