(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

C48H70N10O8 — CID 135216822

IUPAC(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
SMILESCN[C@@H](C)C(=O)NC1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCN2C1=O
InChIInChI=1S/C48H70N10O8/c1-31(49-3)41(59)53-35-21-11-13-25-51-43(61)38(30-34-19-9-6-10-20-34)56-46(64)40-24-16-28-58(40)48(66)36(54-42(60)32(2)50-4)22-12-14-26-52-44(62)37(29-33-17-7-5-8-18-33)55-45(63)39-23-15-27-57(39)47(35)65/h5-10,17-20,31-32,35-40,49-50H,11-16,21-30H2,1-4H3,(H,51,61)(H,52,62)(H,53,59)(H,54,60)(H,55,63)(H,56,64)/t31-,32-,35-,36?,37-,38-,39?,40?/m0/s1
InChIKeyLEBHNUPBJXQDKB-UHLNBBHOSA-N
MW915.15 g/mol
LogP0.20
Rot. Bonds10

About (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

(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 (PubChem CID 135216822) has the molecular formula C48H70N10O8 and a molecular weight of 915.15 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135216822
Molecular FormulaC48H70N10O8
Molecular Weight915.15 g/mol
Exact Mass914.54
IUPAC Name(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
SMILESCN[C@@H](C)C(=O)NC1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCN2C1=O
InChIInChI=1S/C48H70N10O8/c1-31(49-3)41(59)53-35-21-11-13-25-51-43(61)38(30-34-19-9-6-10-20-34)56-46(64)40-24-16-28-58(40)48(66)36(54-42(60)32(2)50-4)22-12-14-26-52-44(62)37(29-33-17-7-5-8-18-33)55-45(63)39-23-15-27-57(39)47(35)65/h5-10,17-20,31-32,35-40,49-50H,11-16,21-30H2,1-4H3,(H,51,61)(H,52,62)(H,53,59)(H,54,60)(H,55,63)(H,56,64)/t31-,32-,35-,36?,37-,38-,39?,40?/m0/s1
InChIKeyLEBHNUPBJXQDKB-UHLNBBHOSA-N
XLogP0.20
TPSA239.28 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.15
LogP ≤ 50.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(2S)-N-[(5S,11S,14S,20S,27S)-11,27-dibenzyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-2,10,13,19,26,29-hexaoxo-1,9,12,18,25,28-hexazatetracyclo[28.3.0.03,5.014,18]tritriacontan-20-yl]-2-(methylamino)propanamide
CID 166662778
2-[9-benzyl-18-[2-(methylamino)propanoylamino]-8,11,17,24-tetraoxo-1,4,7,10,16,23,28,29-octazatricyclo[25.2.1.012,16]triaconta-27(30),28-dien-4-yl]acetic acid
CID 123875577
(3S,9S,12S,15S)-12-benzyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,13-trioxo-5,11,14,19,20,21-hexazatricyclo[17.2.1.05,9]docosa-1(22),20-diene-15-carboxylic acid
CID 71578012
methyl (3R,9S,12S,15S)-12-benzyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,13-trioxo-5,11,14,20,21,22-hexazatricyclo[18.2.1.05,9]tricosa-1(23),21-diene-15-carboxylate
CID 71576836
methyl 15-benzyl-6-[2-(methylamino)propanoylamino]-4,7,13,16-tetraoxo-3,8,14,17,23,24,25-heptazatricyclo[21.2.1.08,12]hexacosa-1(26),24-diene-18-carboxylate
CID 123298623
(12S,18S,21S,24S)-21-benzyl-12-[[(2S)-2-(methylamino)propanoyl]amino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylic acid
CID 71577019
(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
(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)-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
methyl 21-benzyl-12-[2-(methylamino)propanoylamino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylate
CID 78118714
(2S)-2-acetamido-N-[(3S,6S,12S,15S,18S)-3-benzyl-15-[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-12-propan-2-yl-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylbutanamide
CID 44609579

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@@H](C)C(=O)NC1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCN2C1=O.
What is the InChIKey of (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?
The InChIKey is LEBHNUPBJXQDKB-UHLNBBHOSA-N. The full InChI is InChI=1S/C48H70N10O8/c1-31(49-3)41(59)53-35-21-11-13-25-51-43(61)38(30-34-19-9-6-10-20-34)56-46(64)40-24-16-28-58(40)48(66)36(54-42(60)32(2)50-4)22-12-14-26-52-44(62)37(29-33-17-7-5-8-18-33)55-45(63)39-23-15-27-57(39)47(35)65/h5-10,17-20,31-32,35-40,49-50H,11-16,21-30H2,1-4H3,(H,51,61)(H,52,62)(H,53,59)(H,54,60)(H,55,63)(H,56,64)/t31-,32-,35-,36?,37-,38-,39?,40?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 915.15 g/mol, XLogP of 0.20, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135216822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).