(2S)-N-[(3S,9S,12S,18S,24S,27S)-9,24-dibenzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-2,8,11,17,23,26-hexaoxo-1,7,10,16,22,25-hexazatricyclo[25.3.0.012,16]triacontan-3-yl]-2-(methylamino)propanamide

C46H66N10O8 — CID 46888403

IUPAC(2S)-N-[(3S,9S,12S,18S,24S,27S)-9,24-dibenzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-2,8,11,17,23,26-hexaoxo-1,7,10,16,22,25-hexazatricyclo[25.3.0.012,16]triacontan-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C46H66N10O8/c1-29(47-3)39(57)51-33-19-11-23-49-41(59)35(27-31-15-7-5-8-16-31)54-44(62)38-22-14-26-56(38)46(64)34(52-40(58)30(2)48-4)20-12-24-50-42(60)36(28-32-17-9-6-10-18-32)53-43(61)37-21-13-25-55(37)45(33)63/h5-10,15-18,29-30,33-38,47-48H,11-14,19-28H2,1-4H3,(H,49,59)(H,50,60)(H,51,57)(H,52,58)(H,53,61)(H,54,62)/t29-,30-,33-,34-,35-,36-,37-,38-/m0/s1
InChIKeyCOFWKVLLSLJLFG-DEPBBLTESA-N
MW887.10 g/mol
LogP-0.58
Rot. Bonds10

About (2S)-N-[(3S,9S,12S,18S,24S,27S)-9,24-dibenzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-2,8,11,17,23,26-hexaoxo-1,7,10,16,22,25-hexazatricyclo[25.3.0.012,16]triacontan-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S,9S,12S,18S,24S,27S)-9,24-dibenzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-2,8,11,17,23,26-hexaoxo-1,7,10,16,22,25-hexazatricyclo[25.3.0.012,16]triacontan-3-yl]-2-(methylamino)propanamide (PubChem CID 46888403) has the molecular formula C46H66N10O8 and a molecular weight of 887.10 g/mol. Its IUPAC name is (2S)-N-[(3S,9S,12S,18S,24S,27S)-9,24-dibenzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-2,8,11,17,23,26-hexaoxo-1,7,10,16,22,25-hexazatricyclo[25.3.0.012,16]triacontan-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S,9S,12S,18S,24S,27S)-9,24-dibenzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-2,8,11,17,23,26-hexaoxo-1,7,10,16,22,25-hexazatricyclo[25.3.0.012,16]triacontan-3-yl]-2-(methylamino)propanamide
PubChem CID46888403
Molecular FormulaC46H66N10O8
Molecular Weight887.10 g/mol
Exact Mass886.51
IUPAC Name(2S)-N-[(3S,9S,12S,18S,24S,27S)-9,24-dibenzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-2,8,11,17,23,26-hexaoxo-1,7,10,16,22,25-hexazatricyclo[25.3.0.012,16]triacontan-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C46H66N10O8/c1-29(47-3)39(57)51-33-19-11-23-49-41(59)35(27-31-15-7-5-8-16-31)54-44(62)38-22-14-26-56(38)46(64)34(52-40(58)30(2)48-4)20-12-24-50-42(60)36(28-32-17-9-6-10-18-32)53-43(61)37-21-13-25-55(37)45(33)63/h5-10,15-18,29-30,33-38,47-48H,11-14,19-28H2,1-4H3,(H,49,59)(H,50,60)(H,51,57)(H,52,58)(H,53,61)(H,54,62)/t29-,30-,33-,34-,35-,36-,37-,38-/m0/s1
InChIKeyCOFWKVLLSLJLFG-DEPBBLTESA-N
XLogP-0.58
TPSA239.28 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.10
LogP ≤ 5-0.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (2S)-N-[(3S,9S,12S,18S,24S,27S)-9,24-dibenzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-2,8,11,17,23,26-hexaoxo-1,7,10,16,22,25-hexazatricyclo[25.3.0.012,16]triacontan-3-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,9S,12S,18S,24S,27S)-9,24-dibenzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-2,8,11,17,23,26-hexaoxo-1,7,10,16,22,25-hexazatricyclo[25.3.0.012,16]triacontan-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S,9S,12S,18S,24S,27S)-9,24-dibenzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-2,8,11,17,23,26-hexaoxo-1,7,10,16,22,25-hexazatricyclo[25.3.0.012,16]triacontan-3-yl]-2-(methylamino)propanamide (CID 46888403) is (2S)-N-[(3S,9S,12S,18S,24S,27S)-9,24-dibenzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-2,8,11,17,23,26-hexaoxo-1,7,10,16,22,25-hexazatricyclo[25.3.0.012,16]triacontan-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S,9S,12S,18S,24S,27S)-9,24-dibenzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-2,8,11,17,23,26-hexaoxo-1,7,10,16,22,25-hexazatricyclo[25.3.0.012,16]triacontan-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S,9S,12S,18S,24S,27S)-9,24-dibenzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-2,8,11,17,23,26-hexaoxo-1,7,10,16,22,25-hexazatricyclo[25.3.0.012,16]triacontan-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (2S)-N-[(3S,9S,12S,18S,24S,27S)-9,24-dibenzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-2,8,11,17,23,26-hexaoxo-1,7,10,16,22,25-hexazatricyclo[25.3.0.012,16]triacontan-3-yl]-2-(methylamino)propanamide?
The InChIKey is COFWKVLLSLJLFG-DEPBBLTESA-N. The full InChI is InChI=1S/C46H66N10O8/c1-29(47-3)39(57)51-33-19-11-23-49-41(59)35(27-31-15-7-5-8-16-31)54-44(62)38-22-14-26-56(38)46(64)34(52-40(58)30(2)48-4)20-12-24-50-42(60)36(28-32-17-9-6-10-18-32)53-43(61)37-21-13-25-55(37)45(33)63/h5-10,15-18,29-30,33-38,47-48H,11-14,19-28H2,1-4H3,(H,49,59)(H,50,60)(H,51,57)(H,52,58)(H,53,61)(H,54,62)/t29-,30-,33-,34-,35-,36-,37-,38-/m0/s1.
What are the key properties of (2S)-N-[(3S,9S,12S,18S,24S,27S)-9,24-dibenzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-2,8,11,17,23,26-hexaoxo-1,7,10,16,22,25-hexazatricyclo[25.3.0.012,16]triacontan-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S,9S,12S,18S,24S,27S)-9,24-dibenzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-2,8,11,17,23,26-hexaoxo-1,7,10,16,22,25-hexazatricyclo[25.3.0.012,16]triacontan-3-yl]-2-(methylamino)propanamide has a molecular weight of 887.10 g/mol, XLogP of -0.58, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,9S,12S,18S,24S,27S)-9,24-dibenzyl-18-[[(2S)-2-(methylamino)propanoyl]amino]-2,8,11,17,23,26-hexaoxo-1,7,10,16,22,25-hexazatricyclo[25.3.0.012,16]triacontan-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 46888403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).