(2S)-N-[(2S,5S,11S,20S,23S,29S)-2,20-dibenzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]-2-(methylamino)propanamide

C50H70N14O6 — CID 46830179

IUPAC(2S)-N-[(2S,5S,11S,20S,23S,29S)-2,20-dibenzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCCCn2cc(nn2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCCCn2cc(nn2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C50H70N14O6/c1-33(51-3)45(65)53-37-21-11-13-25-61-31-41(57-59-61)40(30-36-19-9-6-10-20-36)56-48(68)44-24-16-28-64(44)50(70)38(54-46(66)34(2)52-4)22-12-14-26-62-32-42(58-60-62)39(29-35-17-7-5-8-18-35)55-47(67)43-23-15-27-63(43)49(37)69/h5-10,17-20,31-34,37-40,43-44,51-52H,11-16,21-30H2,1-4H3,(H,53,65)(H,54,66)(H,55,67)(H,56,68)/t33-,34-,37-,38-,39-,40-,43-,44-/m0/s1
InChIKeyTYNHJKLQRPJVGS-PSHIGVLGSA-N
MW963.20 g/mol
LogP1.89
Rot. Bonds10

About (2S)-N-[(2S,5S,11S,20S,23S,29S)-2,20-dibenzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]-2-(methylamino)propanamide

(2S)-N-[(2S,5S,11S,20S,23S,29S)-2,20-dibenzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]-2-(methylamino)propanamide (PubChem CID 46830179) has the molecular formula C50H70N14O6 and a molecular weight of 963.20 g/mol. Its IUPAC name is (2S)-N-[(2S,5S,11S,20S,23S,29S)-2,20-dibenzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,5S,11S,20S,23S,29S)-2,20-dibenzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]-2-(methylamino)propanamide
PubChem CID46830179
Molecular FormulaC50H70N14O6
Molecular Weight963.20 g/mol
Exact Mass962.56
IUPAC Name(2S)-N-[(2S,5S,11S,20S,23S,29S)-2,20-dibenzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCCCn2cc(nn2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCCCn2cc(nn2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C50H70N14O6/c1-33(51-3)45(65)53-37-21-11-13-25-61-31-41(57-59-61)40(30-36-19-9-6-10-20-36)56-48(68)44-24-16-28-64(44)50(70)38(54-46(66)34(2)52-4)22-12-14-26-62-32-42(58-60-62)39(29-35-17-7-5-8-18-35)55-47(67)43-23-15-27-63(43)49(37)69/h5-10,17-20,31-34,37-40,43-44,51-52H,11-16,21-30H2,1-4H3,(H,53,65)(H,54,66)(H,55,67)(H,56,68)/t33-,34-,37-,38-,39-,40-,43-,44-/m0/s1
InChIKeyTYNHJKLQRPJVGS-PSHIGVLGSA-N
XLogP1.89
TPSA242.50 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.20
LogP ≤ 51.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze (2S)-N-[(2S,5S,11S,20S,23S,29S)-2,20-dibenzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]-2-(methylamino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,5S,11S,20S,23S,29S)-2,20-dibenzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(2S,5S,11S,20S,23S,29S)-2,20-dibenzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]-2-(methylamino)propanamide (CID 46830179) is (2S)-N-[(2S,5S,11S,20S,23S,29S)-2,20-dibenzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S,5S,11S,20S,23S,29S)-2,20-dibenzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S,5S,11S,20S,23S,29S)-2,20-dibenzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CCCCn2cc(nn2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)CCCCn2cc(nn2)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (2S)-N-[(2S,5S,11S,20S,23S,29S)-2,20-dibenzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]-2-(methylamino)propanamide?
The InChIKey is TYNHJKLQRPJVGS-PSHIGVLGSA-N. The full InChI is InChI=1S/C50H70N14O6/c1-33(51-3)45(65)53-37-21-11-13-25-61-31-41(57-59-61)40(30-36-19-9-6-10-20-36)56-48(68)44-24-16-28-64(44)50(70)38(54-46(66)34(2)52-4)22-12-14-26-62-32-42(58-60-62)39(29-35-17-7-5-8-18-35)55-47(67)43-23-15-27-63(43)49(37)69/h5-10,17-20,31-34,37-40,43-44,51-52H,11-16,21-30H2,1-4H3,(H,53,65)(H,54,66)(H,55,67)(H,56,68)/t33-,34-,37-,38-,39-,40-,43-,44-/m0/s1.
What are the key properties of (2S)-N-[(2S,5S,11S,20S,23S,29S)-2,20-dibenzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S,5S,11S,20S,23S,29S)-2,20-dibenzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]-2-(methylamino)propanamide has a molecular weight of 963.20 g/mol, XLogP of 1.89, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,5S,11S,20S,23S,29S)-2,20-dibenzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 46830179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).