N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[cycloheptyl(methylsulfonyl)amino]butanamide;hydrochloride

C28H43ClN4O5S — CID 21021211

IUPACN-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[cycloheptyl(methylsulfonyl)amino]butanamide;hydrochloride
SMILESCS(=O)(=O)N(CCCC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCC(O)CN)C1CCCCCC1.Cl
InChIInChI=1S/C28H42N4O5S.ClH/c1-38(36,37)32(24-11-4-2-3-5-12-24)16-8-13-27(34)31-26(28(35)30-20-25(33)19-29)18-21-14-15-22-9-6-7-10-23(22)17-21;/h6-7,9-10,14-15,17,24-26,33H,2-5,8,11-13,16,18-20,29H2,1H3,(H,30,35)(H,31,34);1H/t25?,26-;/m1./s1
InChIKeySSQSQSIOLAQUFO-MRHGMTJJSA-N
MW583.20 g/mol
LogP2.49
Rot. Bonds13

About N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[cycloheptyl(methylsulfonyl)amino]butanamide;hydrochloride

N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[cycloheptyl(methylsulfonyl)amino]butanamide;hydrochloride (PubChem CID 21021211) has the molecular formula C28H43ClN4O5S and a molecular weight of 583.20 g/mol. Its IUPAC name is N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[cycloheptyl(methylsulfonyl)amino]butanamide;hydrochloride.

Molecular Properties

Compound NameN-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[cycloheptyl(methylsulfonyl)amino]butanamide;hydrochloride
PubChem CID21021211
Molecular FormulaC28H43ClN4O5S
Molecular Weight583.20 g/mol
Exact Mass582.26
IUPAC NameN-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[cycloheptyl(methylsulfonyl)amino]butanamide;hydrochloride
SMILESCS(=O)(=O)N(CCCC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCC(O)CN)C1CCCCCC1.Cl
InChIInChI=1S/C28H42N4O5S.ClH/c1-38(36,37)32(24-11-4-2-3-5-12-24)16-8-13-27(34)31-26(28(35)30-20-25(33)19-29)18-21-14-15-22-9-6-7-10-23(22)17-21;/h6-7,9-10,14-15,17,24-26,33H,2-5,8,11-13,16,18-20,29H2,1H3,(H,30,35)(H,31,34);1H/t25?,26-;/m1./s1
InChIKeySSQSQSIOLAQUFO-MRHGMTJJSA-N
XLogP2.49
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.20
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[cycloheptyl(methylsulfonyl)amino]butanamide;hydrochloride?
The IUPAC name of N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[cycloheptyl(methylsulfonyl)amino]butanamide;hydrochloride (CID 21021211) is N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[cycloheptyl(methylsulfonyl)amino]butanamide;hydrochloride.
What is the SMILES notation for N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[cycloheptyl(methylsulfonyl)amino]butanamide;hydrochloride?
The canonical SMILES for N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[cycloheptyl(methylsulfonyl)amino]butanamide;hydrochloride is CS(=O)(=O)N(CCCC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCC(O)CN)C1CCCCCC1.Cl.
What is the InChIKey of N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[cycloheptyl(methylsulfonyl)amino]butanamide;hydrochloride?
The InChIKey is SSQSQSIOLAQUFO-MRHGMTJJSA-N. The full InChI is InChI=1S/C28H42N4O5S.ClH/c1-38(36,37)32(24-11-4-2-3-5-12-24)16-8-13-27(34)31-26(28(35)30-20-25(33)19-29)18-21-14-15-22-9-6-7-10-23(22)17-21;/h6-7,9-10,14-15,17,24-26,33H,2-5,8,11-13,16,18-20,29H2,1H3,(H,30,35)(H,31,34);1H/t25?,26-;/m1./s1.
What are the key properties of N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[cycloheptyl(methylsulfonyl)amino]butanamide;hydrochloride?
N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[cycloheptyl(methylsulfonyl)amino]butanamide;hydrochloride has a molecular weight of 583.20 g/mol, XLogP of 2.49, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(3-amino-2-hydroxypropyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-[cycloheptyl(methylsulfonyl)amino]butanamide;hydrochloride is sourced from PubChem (CID 21021211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).