(2R)-4-(4-aminopiperidin-1-yl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide

C43H57N7O5 — CID 15714072

IUPAC(2R)-4-(4-aminopiperidin-1-yl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide
SMILESNC1CCN(C(=O)C[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1
InChIInChI=1S/C43H57N7O5/c44-33-18-21-50(22-19-33)40(52)25-32(24-31-13-8-12-30-11-4-5-15-36(30)31)42(54)49-38(26-35-27-45-28-47-35)43(55)48-37(23-29-9-2-1-3-10-29)41(53)39(51)17-16-34-14-6-7-20-46-34/h4-8,11-15,20,27-29,32-33,37-39,41,51,53H,1-3,9-10,16-19,21-26,44H2,(H,45,47)(H,48,55)(H,49,54)/t32-,37+,38+,39+,41-/m1/s1
InChIKeyBEJMWNCMHLRCBU-KHXYGZCGSA-N
MW751.97 g/mol
LogP3.99
Rot. Bonds17

About (2R)-4-(4-aminopiperidin-1-yl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide

(2R)-4-(4-aminopiperidin-1-yl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide (PubChem CID 15714072) has the molecular formula C43H57N7O5 and a molecular weight of 751.97 g/mol. Its IUPAC name is (2R)-4-(4-aminopiperidin-1-yl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide.

Molecular Properties

Compound Name(2R)-4-(4-aminopiperidin-1-yl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide
PubChem CID15714072
Molecular FormulaC43H57N7O5
Molecular Weight751.97 g/mol
Exact Mass751.44
IUPAC Name(2R)-4-(4-aminopiperidin-1-yl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide
SMILESNC1CCN(C(=O)C[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1
InChIInChI=1S/C43H57N7O5/c44-33-18-21-50(22-19-33)40(52)25-32(24-31-13-8-12-30-11-4-5-15-36(30)31)42(54)49-38(26-35-27-45-28-47-35)43(55)48-37(23-29-9-2-1-3-10-29)41(53)39(51)17-16-34-14-6-7-20-46-34/h4-8,11-15,20,27-29,32-33,37-39,41,51,53H,1-3,9-10,16-19,21-26,44H2,(H,45,47)(H,48,55)(H,49,54)/t32-,37+,38+,39+,41-/m1/s1
InChIKeyBEJMWNCMHLRCBU-KHXYGZCGSA-N
XLogP3.99
TPSA186.56 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.97
LogP ≤ 53.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2R)-4-(4-aminopiperidin-1-yl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-aminopiperidin-1-yl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide?
The IUPAC name of (2R)-4-(4-aminopiperidin-1-yl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide (CID 15714072) is (2R)-4-(4-aminopiperidin-1-yl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide.
What is the SMILES notation for (2R)-4-(4-aminopiperidin-1-yl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide?
The canonical SMILES for (2R)-4-(4-aminopiperidin-1-yl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide is NC1CCN(C(=O)C[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1.
What is the InChIKey of (2R)-4-(4-aminopiperidin-1-yl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide?
The InChIKey is BEJMWNCMHLRCBU-KHXYGZCGSA-N. The full InChI is InChI=1S/C43H57N7O5/c44-33-18-21-50(22-19-33)40(52)25-32(24-31-13-8-12-30-11-4-5-15-36(30)31)42(54)49-38(26-35-27-45-28-47-35)43(55)48-37(23-29-9-2-1-3-10-29)41(53)39(51)17-16-34-14-6-7-20-46-34/h4-8,11-15,20,27-29,32-33,37-39,41,51,53H,1-3,9-10,16-19,21-26,44H2,(H,45,47)(H,48,55)(H,49,54)/t32-,37+,38+,39+,41-/m1/s1.
What are the key properties of (2R)-4-(4-aminopiperidin-1-yl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide?
(2R)-4-(4-aminopiperidin-1-yl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide has a molecular weight of 751.97 g/mol, XLogP of 3.99, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-aminopiperidin-1-yl)-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(naphthalen-1-ylmethyl)-4-oxobutanamide is sourced from PubChem (CID 15714072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).