H-Aib-His-D-N(Me)2Nal-D-N(Me)Phe-NHMe

C35H43N7O4 — CID 10508193

IUPAC2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCC(C)(C(=O)N[C@@H](CC1=CN=CN1)C(=O)N(C)[C@H](CC2=CC3=CC=CC=C3C=C2)C(=O)N(C)[C@H](CC4=CC=CC=C4)C(=O)NC)N
InChIInChI=1S/C35H43N7O4/c1-35(2,36)34(46)40-28(20-27-21-38-22-39-27)32(44)42(5)30(19-24-15-16-25-13-9-10-14-26(25)17-24)33(45)41(4)29(31(43)37-3)18-23-11-7-6-8-12-23/h6-17,21-22,28-30H,18-20,36H2,1-5H3,(H,37,43)(H,38,39)(H,40,46)/t28-,29+,30+/m0/s1
InChIKeyICWPMXDQQGBJQA-FRXPANAUSA-N
MW625.80 g/mol
LogP3.00
Rot. Bonds13

About H-Aib-His-D-N(Me)2Nal-D-N(Me)Phe-NHMe

H-Aib-His-D-N(Me)2Nal-D-N(Me)Phe-NHMe (PubChem CID 10508193) has the molecular formula C35H43N7O4 and a molecular weight of 625.80 g/mol. Its IUPAC name is 2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameH-Aib-His-D-N(Me)2Nal-D-N(Me)Phe-NHMe
PubChem CID10508193
Molecular FormulaC35H43N7O4
Molecular Weight625.80 g/mol
Exact Mass625.34
IUPAC Name2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
SMILESCC(C)(C(=O)N[C@@H](CC1=CN=CN1)C(=O)N(C)[C@H](CC2=CC3=CC=CC=C3C=C2)C(=O)N(C)[C@H](CC4=CC=CC=C4)C(=O)NC)N
InChIInChI=1S/C35H43N7O4/c1-35(2,36)34(46)40-28(20-27-21-38-22-39-27)32(44)42(5)30(19-24-15-16-25-13-9-10-14-26(25)17-24)33(45)41(4)29(31(43)37-3)18-23-11-7-6-8-12-23/h6-17,21-22,28-30H,18-20,36H2,1-5H3,(H,37,43)(H,38,39)(H,40,46)/t28-,29+,30+/m0/s1
InChIKeyICWPMXDQQGBJQA-FRXPANAUSA-N
XLogP3.00
TPSA154.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity1050

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.80
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Ipamorelin
CID 9831659
1-[(2R)-2-{[(4-cyanophenyl)methyl](methyl)amino}-3-(1-methyl-1H-imidazol-5-yl)propanoyl]-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 10369223
(S)-alpha-Amino-N-2-naphthyl-1H-imidazole-4-propionamide
CID 110993
(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
CID 9898183
1-[(2R)-2-{[(4-cyanophenyl)methyl]amino}-3-(1-methyl-1H-imidazol-5-yl)propanoyl]-5-(naphthalen-1-yl)-1,2,3,6-tetrahydropyridine-4-carbonitrile
CID 10207204
(S)-1-methyl-N-(1-(5-(naphthalen-2-yl)-1H-imidazol-2-yl)-7-oxooctyl)piperidine-4-carboxamide
CID 16049824
H-Glu(1)-His-2Nal-Arg-D-Trp-Lys(1)-NH2
CID 44445109
Ac-D-Nle-D-Asp(1)-His-D-2Nal-Arg-Trp-Lys(1)-NH2
CID 70691332
Ac-His-Arg-D-Phe(4-I)-Tic-NH2
CID 132180597
Ac-His-Arg-D-Phe(4-I)-D-Tic-NH2
CID 132180653
N-[(1S)-4-(diisobutylamino)-1-[[(1S)-1-(1-naphthyl)ethyl]carbamoyl]butyl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide
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L-Histidine beta-naphthylamide
CID 688489

Frequently Asked Questions

What is the IUPAC name of H-Aib-His-D-N(Me)2Nal-D-N(Me)Phe-NHMe?
The IUPAC name of H-Aib-His-D-N(Me)2Nal-D-N(Me)Phe-NHMe (CID 10508193) is 2-amino-N-[(2S)-3-(1H-imidazol-5-yl)-1-[methyl-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide.
What is the SMILES notation for H-Aib-His-D-N(Me)2Nal-D-N(Me)Phe-NHMe?
The canonical SMILES for H-Aib-His-D-N(Me)2Nal-D-N(Me)Phe-NHMe is CC(C)(C(=O)N[C@@H](CC1=CN=CN1)C(=O)N(C)[C@H](CC2=CC3=CC=CC=C3C=C2)C(=O)N(C)[C@H](CC4=CC=CC=C4)C(=O)NC)N.
What is the InChIKey of H-Aib-His-D-N(Me)2Nal-D-N(Me)Phe-NHMe?
The InChIKey is ICWPMXDQQGBJQA-FRXPANAUSA-N. The full InChI is InChI=1S/C35H43N7O4/c1-35(2,36)34(46)40-28(20-27-21-38-22-39-27)32(44)42(5)30(19-24-15-16-25-13-9-10-14-26(25)17-24)33(45)41(4)29(31(43)37-3)18-23-11-7-6-8-12-23/h6-17,21-22,28-30H,18-20,36H2,1-5H3,(H,37,43)(H,38,39)(H,40,46)/t28-,29+,30+/m0/s1.
What are the key properties of H-Aib-His-D-N(Me)2Nal-D-N(Me)Phe-NHMe?
H-Aib-His-D-N(Me)2Nal-D-N(Me)Phe-NHMe has a molecular weight of 625.80 g/mol, XLogP of 3.00, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for H-Aib-His-D-N(Me)2Nal-D-N(Me)Phe-NHMe is sourced from PubChem (CID 10508193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).