(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

C54H66N10O10 — CID 10534039

IUPAC(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
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C54H66N10O10/c55-39(29-35-15-19-37(65)20-16-35)47(67)59-41-23-25-58-52(72)46-14-8-28-64(46)54(74)44(32-34-11-5-2-6-12-34)62-50(70)42(60-48(68)40(56)30-36-17-21-38(66)22-18-36)24-26-57-51(71)45-13-7-27-63(45)53(73)43(61-49(41)69)31-33-9-3-1-4-10-33/h1-6,9-12,15-22,39-46,65-66H,7-8,13-14,23-32,55-56H2,(H,57,71)(H,58,72)(H,59,67)(H,60,68)(H,61,69)(H,62,70)/t39-,40-,41+,42+,43-,44-,45+,46+/m0/s1
InChIKeyHVDXQFXWBBNXMP-VKWBUMOFSA-N
MW1015.18 g/mol
LogP-0.03
Rot. Bonds12

About (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

(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 (PubChem CID 10534039) has the molecular formula C54H66N10O10 and a molecular weight of 1015.18 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10534039
Molecular FormulaC54H66N10O10
Molecular Weight1015.18 g/mol
Exact Mass1014.50
IUPAC Name(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
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C54H66N10O10/c55-39(29-35-15-19-37(65)20-16-35)47(67)59-41-23-25-58-52(72)46-14-8-28-64(46)54(74)44(32-34-11-5-2-6-12-34)62-50(70)42(60-48(68)40(56)30-36-17-21-38(66)22-18-36)24-26-57-51(71)45-13-7-27-63(45)53(73)43(61-49(41)69)31-33-9-3-1-4-10-33/h1-6,9-12,15-22,39-46,65-66H,7-8,13-14,23-32,55-56H2,(H,57,71)(H,58,72)(H,59,67)(H,60,68)(H,61,69)(H,62,70)/t39-,40-,41+,42+,43-,44-,45+,46+/m0/s1
InChIKeyHVDXQFXWBBNXMP-VKWBUMOFSA-N
XLogP-0.03
TPSA307.72 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.18
LogP ≤ 5-0.03
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Related Compounds

(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-[(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-[(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
acetic acid;(2S)-2-amino-N-[(3S,9R)-3-benzyl-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]-3-(4-hydroxyphenyl)propanamide
CID 73353231
(2S)-N-[(6S,12R)-1-acetyl-6-benzyl-5,8,11-trioxo-1,4,7,10-tetrazacyclotridec-12-yl]-2-amino-3-(4-hydroxyphenyl)propanamide
CID 11135308
(2S,5S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-benzyl-3,8,14-trioxo-1,4,9-triazacyclotetradecane-5-carboxamide
CID 15088037
(3S,6R,14S,17R)-6-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3-benzyl-2,5,8,16-tetraoxo-1,4,9,15-tetrazabicyclo[15.3.0]icosane-14-carboxamide
CID 54764848
(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
(2S)-2-amino-N-[(3R,6S,9R)-3-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8-trioxo-1,4,7-triazacyclododec-9-yl]-3-(4-hydroxyphenyl)propanamide
CID 72704163
(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-N-(2-oxopiperidin-3-yl)-3-phenylpropanamide
CID 78986436

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (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?
The InChIKey is HVDXQFXWBBNXMP-VKWBUMOFSA-N. The full InChI is InChI=1S/C54H66N10O10/c55-39(29-35-15-19-37(65)20-16-35)47(67)59-41-23-25-58-52(72)46-14-8-28-64(46)54(74)44(32-34-11-5-2-6-12-34)62-50(70)42(60-48(68)40(56)30-36-17-21-38(66)22-18-36)24-26-57-51(71)45-13-7-27-63(45)53(73)43(61-49(41)69)31-33-9-3-1-4-10-33/h1-6,9-12,15-22,39-46,65-66H,7-8,13-14,23-32,55-56H2,(H,57,71)(H,58,72)(H,59,67)(H,60,68)(H,61,69)(H,62,70)/t39-,40-,41+,42+,43-,44-,45+,46+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1015.18 g/mol, XLogP of -0.03, 12 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10534039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).