N-[(1S,2S)-2-[[2-benzyl-5-[[(2S)-3-(tert-butylamino)-2-(cyclohexylmethyl)-3-oxopropyl]amino]-4-hydroxypentanoyl]amino]cyclohexyl]quinoline-2-carboxamide

C42H59N5O4 — CID 20832693

IUPACN-[(1S,2S)-2-[[2-benzyl-5-[[(2S)-3-(tert-butylamino)-2-(cyclohexylmethyl)-3-oxopropyl]amino]-4-hydroxypentanoyl]amino]cyclohexyl]quinoline-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@H](CNCC(O)CC(Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1ccc2ccccc2n1)CC1CCCCC1
InChIInChI=1S/C42H59N5O4/c1-42(2,3)47-40(50)33(25-30-16-8-5-9-17-30)27-43-28-34(48)26-32(24-29-14-6-4-7-15-29)39(49)45-36-20-12-13-21-37(36)46-41(51)38-23-22-31-18-10-11-19-35(31)44-38/h4,6-7,10-11,14-15,18-19,22-23,30,32-34,36-37,43,48H,5,8-9,12-13,16-17,20-21,24-28H2,1-3H3,(H,45,49)(H,46,51)(H,47,50)/t32?,33-,34?,36-,37-/m0/s1
InChIKeyANAAJTJKNJHCRR-ZHBJZAGOSA-N
MW697.97 g/mol
LogP6.09
Rot. Bonds15

About N-[(1S,2S)-2-[[2-benzyl-5-[[(2S)-3-(tert-butylamino)-2-(cyclohexylmethyl)-3-oxopropyl]amino]-4-hydroxypentanoyl]amino]cyclohexyl]quinoline-2-carboxamide

N-[(1S,2S)-2-[[2-benzyl-5-[[(2S)-3-(tert-butylamino)-2-(cyclohexylmethyl)-3-oxopropyl]amino]-4-hydroxypentanoyl]amino]cyclohexyl]quinoline-2-carboxamide (PubChem CID 20832693) has the molecular formula C42H59N5O4 and a molecular weight of 697.97 g/mol. Its IUPAC name is N-[(1S,2S)-2-[[2-benzyl-5-[[(2S)-3-(tert-butylamino)-2-(cyclohexylmethyl)-3-oxopropyl]amino]-4-hydroxypentanoyl]amino]cyclohexyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[[2-benzyl-5-[[(2S)-3-(tert-butylamino)-2-(cyclohexylmethyl)-3-oxopropyl]amino]-4-hydroxypentanoyl]amino]cyclohexyl]quinoline-2-carboxamide
PubChem CID20832693
Molecular FormulaC42H59N5O4
Molecular Weight697.97 g/mol
Exact Mass697.46
IUPAC NameN-[(1S,2S)-2-[[2-benzyl-5-[[(2S)-3-(tert-butylamino)-2-(cyclohexylmethyl)-3-oxopropyl]amino]-4-hydroxypentanoyl]amino]cyclohexyl]quinoline-2-carboxamide
SMILESCC(C)(C)NC(=O)[C@H](CNCC(O)CC(Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1ccc2ccccc2n1)CC1CCCCC1
InChIInChI=1S/C42H59N5O4/c1-42(2,3)47-40(50)33(25-30-16-8-5-9-17-30)27-43-28-34(48)26-32(24-29-14-6-4-7-15-29)39(49)45-36-20-12-13-21-37(36)46-41(51)38-23-22-31-18-10-11-19-35(31)44-38/h4,6-7,10-11,14-15,18-19,22-23,30,32-34,36-37,43,48H,5,8-9,12-13,16-17,20-21,24-28H2,1-3H3,(H,45,49)(H,46,51)(H,47,50)/t32?,33-,34?,36-,37-/m0/s1
InChIKeyANAAJTJKNJHCRR-ZHBJZAGOSA-N
XLogP6.09
TPSA132.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.97
LogP ≤ 56.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze N-[(1S,2S)-2-[[2-benzyl-5-[[(2S)-3-(tert-butylamino)-2-(cyclohexylmethyl)-3-oxopropyl]amino]-4-hydroxypentanoyl]amino]cyclohexyl]quinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[[2-benzyl-5-[[(2S)-3-(tert-butylamino)-2-(cyclohexylmethyl)-3-oxopropyl]amino]-4-hydroxypentanoyl]amino]cyclohexyl]quinoline-2-carboxamide?
The IUPAC name of N-[(1S,2S)-2-[[2-benzyl-5-[[(2S)-3-(tert-butylamino)-2-(cyclohexylmethyl)-3-oxopropyl]amino]-4-hydroxypentanoyl]amino]cyclohexyl]quinoline-2-carboxamide (CID 20832693) is N-[(1S,2S)-2-[[2-benzyl-5-[[(2S)-3-(tert-butylamino)-2-(cyclohexylmethyl)-3-oxopropyl]amino]-4-hydroxypentanoyl]amino]cyclohexyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-[[2-benzyl-5-[[(2S)-3-(tert-butylamino)-2-(cyclohexylmethyl)-3-oxopropyl]amino]-4-hydroxypentanoyl]amino]cyclohexyl]quinoline-2-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-[[2-benzyl-5-[[(2S)-3-(tert-butylamino)-2-(cyclohexylmethyl)-3-oxopropyl]amino]-4-hydroxypentanoyl]amino]cyclohexyl]quinoline-2-carboxamide is CC(C)(C)NC(=O)[C@H](CNCC(O)CC(Cc1ccccc1)C(=O)N[C@H]1CCCC[C@@H]1NC(=O)c1ccc2ccccc2n1)CC1CCCCC1.
What is the InChIKey of N-[(1S,2S)-2-[[2-benzyl-5-[[(2S)-3-(tert-butylamino)-2-(cyclohexylmethyl)-3-oxopropyl]amino]-4-hydroxypentanoyl]amino]cyclohexyl]quinoline-2-carboxamide?
The InChIKey is ANAAJTJKNJHCRR-ZHBJZAGOSA-N. The full InChI is InChI=1S/C42H59N5O4/c1-42(2,3)47-40(50)33(25-30-16-8-5-9-17-30)27-43-28-34(48)26-32(24-29-14-6-4-7-15-29)39(49)45-36-20-12-13-21-37(36)46-41(51)38-23-22-31-18-10-11-19-35(31)44-38/h4,6-7,10-11,14-15,18-19,22-23,30,32-34,36-37,43,48H,5,8-9,12-13,16-17,20-21,24-28H2,1-3H3,(H,45,49)(H,46,51)(H,47,50)/t32?,33-,34?,36-,37-/m0/s1.
What are the key properties of N-[(1S,2S)-2-[[2-benzyl-5-[[(2S)-3-(tert-butylamino)-2-(cyclohexylmethyl)-3-oxopropyl]amino]-4-hydroxypentanoyl]amino]cyclohexyl]quinoline-2-carboxamide?
N-[(1S,2S)-2-[[2-benzyl-5-[[(2S)-3-(tert-butylamino)-2-(cyclohexylmethyl)-3-oxopropyl]amino]-4-hydroxypentanoyl]amino]cyclohexyl]quinoline-2-carboxamide has a molecular weight of 697.97 g/mol, XLogP of 6.09, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[[2-benzyl-5-[[(2S)-3-(tert-butylamino)-2-(cyclohexylmethyl)-3-oxopropyl]amino]-4-hydroxypentanoyl]amino]cyclohexyl]quinoline-2-carboxamide is sourced from PubChem (CID 20832693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).