N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzamide

C24H30N6O4S — CID 53317045

IUPACN-[(2S)-1-amino-1-oxopropan-2-yl]-3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzamide
SMILESCc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)N[C@@H](C)C(N)=O)c3)c2c1
InChIInChI=1S/C24H30N6O4S/c1-14-9-21(26-12-15(2)29-35(33,34)19-7-8-19)20-13-27-30(22(20)10-14)18-6-4-5-17(11-18)24(32)28-16(3)23(25)31/h4-6,9-11,13,15-16,19,26,29H,7-8,12H2,1-3H3,(H2,25,31)(H,28,32)/t15-,16-/m0/s1
InChIKeyVBDSLUKPCWJTPR-HOTGVXAUSA-N
MW498.61 g/mol
LogP1.82
Rot. Bonds10

About N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzamide

N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzamide (PubChem CID 53317045) has the molecular formula C24H30N6O4S and a molecular weight of 498.61 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxopropan-2-yl]-3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzamide
PubChem CID53317045
Molecular FormulaC24H30N6O4S
Molecular Weight498.61 g/mol
Exact Mass498.20
IUPAC NameN-[(2S)-1-amino-1-oxopropan-2-yl]-3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzamide
SMILESCc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)N[C@@H](C)C(N)=O)c3)c2c1
InChIInChI=1S/C24H30N6O4S/c1-14-9-21(26-12-15(2)29-35(33,34)19-7-8-19)20-13-27-30(22(20)10-14)18-6-4-5-17(11-18)24(32)28-16(3)23(25)31/h4-6,9-11,13,15-16,19,26,29H,7-8,12H2,1-3H3,(H2,25,31)(H,28,32)/t15-,16-/m0/s1
InChIKeyVBDSLUKPCWJTPR-HOTGVXAUSA-N
XLogP1.82
TPSA148.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzamide?
The IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzamide (CID 53317045) is N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzamide is Cc1cc(NC[C@H](C)NS(=O)(=O)C2CC2)c2cnn(-c3cccc(C(=O)N[C@@H](C)C(N)=O)c3)c2c1.
What is the InChIKey of N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzamide?
The InChIKey is VBDSLUKPCWJTPR-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H30N6O4S/c1-14-9-21(26-12-15(2)29-35(33,34)19-7-8-19)20-13-27-30(22(20)10-14)18-6-4-5-17(11-18)24(32)28-16(3)23(25)31/h4-6,9-11,13,15-16,19,26,29H,7-8,12H2,1-3H3,(H2,25,31)(H,28,32)/t15-,16-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzamide?
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzamide has a molecular weight of 498.61 g/mol, XLogP of 1.82, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[4-[[(2S)-2-(cyclopropylsulfonylamino)propyl]amino]-6-methylindazol-1-yl]benzamide is sourced from PubChem (CID 53317045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).