(2S)-2-amino-N-[(3R,8S,11S,14S)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-phenylpropanamide

C37H46N6O5 — CID 101153509

IUPAC(2S)-2-amino-N-[(3R,8S,11S,14S)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-phenylpropanamide
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](N)Cc2ccccc2)CCNC1=O
InChIInChI=1S/C37H46N6O5/c1-23(2)19-30-34(45)39-17-16-29(40-33(44)28(38)21-24-9-4-3-5-10-24)37(48)43-18-8-13-32(43)36(47)42-31(35(46)41-30)22-25-14-15-26-11-6-7-12-27(26)20-25/h3-7,9-12,14-15,20,23,28-32H,8,13,16-19,21-22,38H2,1-2H3,(H,39,45)(H,40,44)(H,41,46)(H,42,47)/t28-,29+,30-,31-,32-/m0/s1
InChIKeyNGMWKLMLEUDJCX-RTMXLORFSA-N
MW654.81 g/mol
LogP1.96
Rot. Bonds8

About (2S)-2-amino-N-[(3R,8S,11S,14S)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-phenylpropanamide

(2S)-2-amino-N-[(3R,8S,11S,14S)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-phenylpropanamide (PubChem CID 101153509) has the molecular formula C37H46N6O5 and a molecular weight of 654.81 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3R,8S,11S,14S)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3R,8S,11S,14S)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-phenylpropanamide
PubChem CID101153509
Molecular FormulaC37H46N6O5
Molecular Weight654.81 g/mol
Exact Mass654.35
IUPAC Name(2S)-2-amino-N-[(3R,8S,11S,14S)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-phenylpropanamide
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](N)Cc2ccccc2)CCNC1=O
InChIInChI=1S/C37H46N6O5/c1-23(2)19-30-34(45)39-17-16-29(40-33(44)28(38)21-24-9-4-3-5-10-24)37(48)43-18-8-13-32(43)36(47)42-31(35(46)41-30)22-25-14-15-26-11-6-7-12-27(26)20-25/h3-7,9-12,14-15,20,23,28-32H,8,13,16-19,21-22,38H2,1-2H3,(H,39,45)(H,40,44)(H,41,46)(H,42,47)/t28-,29+,30-,31-,32-/m0/s1
InChIKeyNGMWKLMLEUDJCX-RTMXLORFSA-N
XLogP1.96
TPSA162.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.81
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-N-[(3R,8S,11S,14S)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-phenylpropanamide with MolForge

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Related Compounds

(2S)-2-amino-N-[(3R,8S,11S,14R)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-(4-nitrophenyl)propanamide
CID 101153506
(2S)-2-amino-N-[(3S,6R,11R,17S,20R,25R)-20-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,17-dibenzyl-2,5,10,16,19,24-hexaoxo-1,4,9,15,18,23-hexazatricyclo[23.3.0.011,15]octacosan-6-yl]-3-(4-hydroxyphenyl)propanamide
CID 10534039
(2S)-2-amino-N-[(3S,6R,12S,15R)-12,13-dimethyl-3-(naphthalen-2-ylmethyl)-2,5,11,14-tetraoxo-1,4,10,13-tetrazabicyclo[13.3.0]octadecan-6-yl]-3-(4-hydroxyphenyl)propanamide
CID 102247382
(2S)-2-amino-N-[(3S,6R,12S,18S,21R,27S)-21-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,18-dibenzyl-2,5,11,17,20,26-hexaoxo-1,4,10,16,19,25-hexazatricyclo[25.3.0.012,16]triacontan-6-yl]-3-(4-hydroxyphenyl)propanamide
CID 10581932
(2S)-2-amino-N-[(3S,6R,12R)-3-benzyl-2,5,11-trioxo-1,4,10-triazabicyclo[10.3.0]pentadecan-6-yl]-3-(4-hydroxyphenyl)propanamide
CID 10815848
(2S)-N-[(10S,19S,26S)-10,26-dibenzyl-19-[[(2S)-2-(methylamino)propanoyl]amino]-2,9,12,18,25,28-hexaoxo-1,8,11,17,24,27-hexazatricyclo[27.3.0.013,17]dotriacontan-3-yl]-2-(methylamino)propanamide
CID 135216822
(2S)-2-amino-N-[(3R,6S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]-3-(4-hydroxyphenyl)propanamide
CID 73350251
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(3S,6R,15R)-3-(naphthalen-2-ylmethyl)-2,5,11,14-tetraoxo-1,4,10,13-tetrazabicyclo[13.3.0]octadecan-6-yl]propanamide
CID 10508516
(1S,7S,10S,15S,18S,23S,30S,33R)-15-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-23-benzyl-33-[3-(carbamoylamino)propyl]-30-(2-methylpropyl)-2,8,13,16,21,24,29,32,35-nonaoxo-3,9,12,17,22,25,28,31,34-nonazatricyclo[16.9.8.03,7]pentatriacontane-10-carboxamide
CID 73350176
(2S)-2-acetamido-N-[(3S,10S,13R,16S,19S,22S,25S)-10-[3-(diaminomethylideneamino)propyl]-13,16,19-trimethyl-22-(2-methylpropyl)-2,9,12,15,18,21,24-heptaoxo-1,8,11,14,17,20,23-heptazabicyclo[23.3.0]octacosan-3-yl]-3-phenylpropanamide
CID 166631567
(3S,9S,12S,15S,18S,21S,24S)-12,21-dibenzyl-15,18-bis(hydroxymethyl)-9-(2-methylpropyl)-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosane-2,8,11,14,17,20,23-heptone
CID 163103614
(2S)-2-acetamido-N-[(9S,12S,15R,18S)-12,15-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide
CID 59540491

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3R,8S,11S,14S)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(3R,8S,11S,14S)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-phenylpropanamide (CID 101153509) is (2S)-2-amino-N-[(3R,8S,11S,14S)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3R,8S,11S,14S)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(3R,8S,11S,14S)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-phenylpropanamide is CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](N)Cc2ccccc2)CCNC1=O.
What is the InChIKey of (2S)-2-amino-N-[(3R,8S,11S,14S)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-phenylpropanamide?
The InChIKey is NGMWKLMLEUDJCX-RTMXLORFSA-N. The full InChI is InChI=1S/C37H46N6O5/c1-23(2)19-30-34(45)39-17-16-29(40-33(44)28(38)21-24-9-4-3-5-10-24)37(48)43-18-8-13-32(43)36(47)42-31(35(46)41-30)22-25-14-15-26-11-6-7-12-27(26)20-25/h3-7,9-12,14-15,20,23,28-32H,8,13,16-19,21-22,38H2,1-2H3,(H,39,45)(H,40,44)(H,41,46)(H,42,47)/t28-,29+,30-,31-,32-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3R,8S,11S,14S)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-phenylpropanamide?
(2S)-2-amino-N-[(3R,8S,11S,14S)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-phenylpropanamide has a molecular weight of 654.81 g/mol, XLogP of 1.96, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3R,8S,11S,14S)-8-(2-methylpropyl)-11-(naphthalen-2-ylmethyl)-2,7,10,13-tetraoxo-1,6,9,12-tetrazabicyclo[12.3.0]heptadecan-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 101153509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).