(2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)acetyl]amino]propanamide

C31H30N4O3 — CID 59989940

IUPAC(2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)acetyl]amino]propanamide
SMILESNCNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)CN1C(=O)c2ccccc2CCc2ccccc21
InChIInChI=1S/C31H30N4O3/c32-20-33-30(37)27(18-21-13-14-22-7-1-2-10-25(22)17-21)34-29(36)19-35-28-12-6-4-9-24(28)16-15-23-8-3-5-11-26(23)31(35)38/h1-14,17,27H,15-16,18-20,32H2,(H,33,37)(H,34,36)/t27-/m1/s1
InChIKeyPBCWGEZSXJOLAD-HHHXNRCGSA-N
MW506.61 g/mol
LogP3.35
Rot. Bonds7

About (2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)acetyl]amino]propanamide

(2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)acetyl]amino]propanamide (PubChem CID 59989940) has the molecular formula C31H30N4O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is (2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)acetyl]amino]propanamide
PubChem CID59989940
Molecular FormulaC31H30N4O3
Molecular Weight506.61 g/mol
Exact Mass506.23
IUPAC Name(2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)acetyl]amino]propanamide
SMILESNCNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)CN1C(=O)c2ccccc2CCc2ccccc21
InChIInChI=1S/C31H30N4O3/c32-20-33-30(37)27(18-21-13-14-22-7-1-2-10-25(22)17-21)34-29(36)19-35-28-12-6-4-9-24(28)16-15-23-8-3-5-11-26(23)31(35)38/h1-14,17,27H,15-16,18-20,32H2,(H,33,37)(H,34,36)/t27-/m1/s1
InChIKeyPBCWGEZSXJOLAD-HHHXNRCGSA-N
XLogP3.35
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetyl]amino]propanamide
CID 59989936
N-[(2R)-3-amino-2-hydroxypropyl]-3-naphthalen-2-yl-2-[3-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)propanoylamino]propanamide
CID 69317230
(2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[3-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)propanoylamino]propanamide
CID 10896996
N-[1-(2-aminoethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide
CID 22053761
(2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(9-fluoro-2-oxo-3,4,5,6-tetrahydro-1-benzazocin-1-yl)propanoylamino]-3-naphthalen-2-ylpropanamide
CID 20763114
N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide
CID 20763091
(2R)-N-[(2S)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(hydroxymethyl)-3-naphthalen-2-ylpropanamide
CID 59081934
(2S)-2-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]butanamide
CID 10169334
N-[(2R)-1-[3-(methylamino)propylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)butanamide
CID 20763097
CID 87882098
CID 87882098
(2R)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoic acid
CID 175787823
(2R)-N-(3-amino-2-hydroxypropyl)-2-[3-(8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)propanoylamino]-3-naphthalen-2-ylpropanamide
CID 20763101

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)acetyl]amino]propanamide (CID 59989940) is (2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)acetyl]amino]propanamide is NCNC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)CN1C(=O)c2ccccc2CCc2ccccc21.
What is the InChIKey of (2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)acetyl]amino]propanamide?
The InChIKey is PBCWGEZSXJOLAD-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H30N4O3/c32-20-33-30(37)27(18-21-13-14-22-7-1-2-10-25(22)17-21)34-29(36)19-35-28-12-6-4-9-24(28)16-15-23-8-3-5-11-26(23)31(35)38/h1-14,17,27H,15-16,18-20,32H2,(H,33,37)(H,34,36)/t27-/m1/s1.
What are the key properties of (2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)acetyl]amino]propanamide?
(2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)acetyl]amino]propanamide has a molecular weight of 506.61 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(aminomethyl)-3-naphthalen-2-yl-2-[[2-(6-oxo-11,12-dihydrobenzo[c][1]benzazocin-5-yl)acetyl]amino]propanamide is sourced from PubChem (CID 59989940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).