(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

C49H70N10O8 — CID 166662778

IUPAC(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
SMILESCN[C@@H](C)C(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCN2C(=O)C2(NC(=O)[C@H](C)NC)C[C@@H]2CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C49H70N10O8/c1-31(50-3)41(60)54-36-21-11-12-24-52-43(62)37(28-33-16-7-5-8-17-33)56-46(65)40-23-15-27-59(40)48(67)49(57-42(61)32(2)51-4)30-35(49)20-13-25-53-44(63)38(29-34-18-9-6-10-19-34)55-45(64)39-22-14-26-58(39)47(36)66/h5-10,16-19,31-32,35-40,50-51H,11-15,20-30H2,1-4H3,(H,52,62)(H,53,63)(H,54,60)(H,55,64)(H,56,65)(H,57,61)/t31-,32-,35-,36-,37-,38-,39-,40?,49?/m0/s1
InChIKeyZTZFFTPZBQQBQA-FBLULALMSA-N
MW927.16 g/mol
LogP0.20
Rot. Bonds10

About (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

(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 (PubChem CID 166662778) has the molecular formula C49H70N10O8 and a molecular weight of 927.16 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166662778
Molecular FormulaC49H70N10O8
Molecular Weight927.16 g/mol
Exact Mass926.54
IUPAC Name(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
SMILESCN[C@@H](C)C(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCN2C(=O)C2(NC(=O)[C@H](C)NC)C[C@@H]2CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C49H70N10O8/c1-31(50-3)41(60)54-36-21-11-12-24-52-43(62)37(28-33-16-7-5-8-17-33)56-46(65)40-23-15-27-59(40)48(67)49(57-42(61)32(2)51-4)30-35(49)20-13-25-53-44(63)38(29-34-18-9-6-10-19-34)55-45(64)39-22-14-26-58(39)47(36)66/h5-10,16-19,31-32,35-40,50-51H,11-15,20-30H2,1-4H3,(H,52,62)(H,53,63)(H,54,60)(H,55,64)(H,56,65)(H,57,61)/t31-,32-,35-,36-,37-,38-,39-,40?,49?/m0/s1
InChIKeyZTZFFTPZBQQBQA-FBLULALMSA-N
XLogP0.20
TPSA239.28 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.16
LogP ≤ 50.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
(2S)-2-acetamido-N-[(3R,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 46849016
(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,3S)-2-[acetyl(methyl)amino]-N-[(3R,6S,12S,15S,18S)-3-benzyl-12,15-bis[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylpentanamide
CID 46849014
(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
(10S,16S,19S,22S)-N,19-dibenzyl-10-[[(2S)-2-(methylamino)propanoyl]amino]-11,17,20-trioxo-2-oxa-5,6,7,12,18,21-hexazatetracyclo[22.2.2.15,8.012,16]nonacosa-1(27),6,8(29),24(28),25-pentaene-22-carboxamide
CID 71577093
methyl 22-benzyl-13-[2-(methylamino)propanoylamino]-11,14,20,23-tetraoxo-2-oxa-5,6,7,10,15,21,24-heptazatetracyclo[25.2.2.15,8.015,19]dotriaconta-1(30),6,8(32),27(31),28-pentaene-25-carboxylate
CID 123601294

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[C@@H](C)C(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCN2C(=O)C2(NC(=O)[C@H](C)NC)C[C@@H]2CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (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?
The InChIKey is ZTZFFTPZBQQBQA-FBLULALMSA-N. The full InChI is InChI=1S/C49H70N10O8/c1-31(50-3)41(60)54-36-21-11-12-24-52-43(62)37(28-33-16-7-5-8-17-33)56-46(65)40-23-15-27-59(40)48(67)49(57-42(61)32(2)51-4)30-35(49)20-13-25-53-44(63)38(29-34-18-9-6-10-19-34)55-45(64)39-22-14-26-58(39)47(36)66/h5-10,16-19,31-32,35-40,50-51H,11-15,20-30H2,1-4H3,(H,52,62)(H,53,63)(H,54,60)(H,55,64)(H,56,65)(H,57,61)/t31-,32-,35-,36-,37-,38-,39-,40?,49?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 927.16 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-[(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 is sourced from PubChem (CID 166662778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).