(2S)-N-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30R)-6,15-dibenzyl-9,12,13,16,18,22,24,25-octamethyl-21,27-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotetratriacont-30-yl]-2-[(2-hydroxy-3-sulfanylpropanoyl)amino]-3-phenylpropanamide

C67H98N12O13S2 — CID 122468050

IUPAC(2S)-N-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30R)-6,15-dibenzyl-9,12,13,16,18,22,24,25-octamethyl-21,27-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotetratriacont-30-yl]-2-[(2-hydroxy-3-sulfanylpropanoyl)amino]-3-phenylpropanamide
SMILESCC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)C(O)CS)CCCCNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C1=O
InChIInChI=1S/C67H98N12O13S2/c1-39(2)32-51-66(91)77(10)44(8)65(90)78(11)53(33-40(3)4)62(87)70-42(6)64(89)79(12)54(36-47-28-20-15-21-29-47)67(92)76(9)43(7)57(82)69-41(5)56(81)72-49(34-45-24-16-13-17-25-45)61(86)75-52(37-93)58(83)68-31-23-22-30-48(59(84)74-51)71-60(85)50(73-63(88)55(80)38-94)35-46-26-18-14-19-27-46/h13-21,24-29,39-44,48-55,80,93-94H,22-23,30-38H2,1-12H3,(H,68,83)(H,69,82)(H,70,87)(H,71,85)(H,72,81)(H,73,88)(H,74,84)(H,75,86)/t41-,42-,43-,44-,48+,49-,50-,51-,52-,53-,54-,55?/m0/s1
InChIKeyTTZCHRLYFTWOKX-YMLHABSOSA-N
MW1343.73 g/mol
LogP1.11
Rot. Bonds16

About (2S)-N-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30R)-6,15-dibenzyl-9,12,13,16,18,22,24,25-octamethyl-21,27-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotetratriacont-30-yl]-2-[(2-hydroxy-3-sulfanylpropanoyl)amino]-3-phenylpropanamide

(2S)-N-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30R)-6,15-dibenzyl-9,12,13,16,18,22,24,25-octamethyl-21,27-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotetratriacont-30-yl]-2-[(2-hydroxy-3-sulfanylpropanoyl)amino]-3-phenylpropanamide (PubChem CID 122468050) has the molecular formula C67H98N12O13S2 and a molecular weight of 1343.73 g/mol. Its IUPAC name is (2S)-N-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30R)-6,15-dibenzyl-9,12,13,16,18,22,24,25-octamethyl-21,27-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotetratriacont-30-yl]-2-[(2-hydroxy-3-sulfanylpropanoyl)amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30R)-6,15-dibenzyl-9,12,13,16,18,22,24,25-octamethyl-21,27-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotetratriacont-30-yl]-2-[(2-hydroxy-3-sulfanylpropanoyl)amino]-3-phenylpropanamide
PubChem CID122468050
Molecular FormulaC67H98N12O13S2
Molecular Weight1343.73 g/mol
Exact Mass1342.68
IUPAC Name(2S)-N-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30R)-6,15-dibenzyl-9,12,13,16,18,22,24,25-octamethyl-21,27-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotetratriacont-30-yl]-2-[(2-hydroxy-3-sulfanylpropanoyl)amino]-3-phenylpropanamide
SMILESCC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)C(O)CS)CCCCNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C1=O
InChIInChI=1S/C67H98N12O13S2/c1-39(2)32-51-66(91)77(10)44(8)65(90)78(11)53(33-40(3)4)62(87)70-42(6)64(89)79(12)54(36-47-28-20-15-21-29-47)67(92)76(9)43(7)57(82)69-41(5)56(81)72-49(34-45-24-16-13-17-25-45)61(86)75-52(37-93)58(83)68-31-23-22-30-48(59(84)74-51)71-60(85)50(73-63(88)55(80)38-94)35-46-26-18-14-19-27-46/h13-21,24-29,39-44,48-55,80,93-94H,22-23,30-38H2,1-12H3,(H,68,83)(H,69,82)(H,70,87)(H,71,85)(H,72,81)(H,73,88)(H,74,84)(H,75,86)/t41-,42-,43-,44-,48+,49-,50-,51-,52-,53-,54-,55?/m0/s1
InChIKeyTTZCHRLYFTWOKX-YMLHABSOSA-N
XLogP1.11
TPSA334.27 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001343.73
LogP ≤ 51.11
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-N-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30R)-6,15-dibenzyl-9,12,13,16,18,22,24,25-octamethyl-21,27-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotetratriacont-30-yl]-2-[(2-hydroxy-3-sulfanylpropanoyl)amino]-3-phenylpropanamide with MolForge

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

Launch Full Analysis

Related Compounds

(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,27-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,6,7,9,12,13,18,19,24,25,28,30,31-tridecamethyl-3-(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 177268354
2-[[3-benzyl-6-[(5-bromo-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
CID 73316527
(2S)-2-[[(3R,6R,9R,12S,15R)-3-benzyl-12-[(2R)-butan-2-yl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylbutanoic acid
CID 163108339
(2S)-2-acetamido-N-[(3S,10S,13R,16S,19S,22S,25S)-10-[3-(diaminomethylideneamino)propyl]-13,16,19-trimethyl-22-(2-methylpropyl)-2,9,12,15,18,21,24-heptaoxo-1,8,11,14,17,20,23-heptazabicyclo[23.3.0]octacosan-3-yl]-3-phenylpropanamide
CID 166631567
(2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-6-[(6-chloro-5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
CID 59661842
N-[(3S,6S,9R,12S,18S,20R)-9-benzyl-20-hydroxy-3-methyl-6-(2-methylpropyl)-2,5,8,11,17-pentaoxo-1,4,7,10,16-pentazabicyclo[16.3.0]henicosan-12-yl]-3,3-dimethylbutanamide
CID 135104082
(3S,6S,9S,12S,15S,18S,21S,24S,28S)-9,12-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,10,13,18,19,24,25-heptamethyl-3,6,15-tris(2-methylpropyl)-28-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-2,5,8,11,14,17,20,23,26-nonone
CID 153297184
(3S,6S,9S,12S,15S,18S,21S,24R,28S)-6,12,18-tribenzyl-9-[(1R)-1-hydroxyethyl]-4,7,13,19,22,24,25-heptamethyl-3,15,21-tris(2-methylpropyl)-28-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-2,5,8,11,14,17,20,23,26-nonone
CID 153486900
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxohexan-2-yl]hexanamide
CID 10169285
(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
(3S,6S,9S,12S,15S,18S,21S,24R,28S)-6,12-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,21-hexamethyl-3,9-bis(2-methylpropyl)-28-(piperidine-1-carbonyl)-24-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacyclooctacosane-2,5,8,11,14,17,20,23,26-nonone
CID 122467690
(2S,3R)-2-[[(3S,6S,9S,12R,15S)-3-benzyl-6-[(5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
CID 10724281

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30R)-6,15-dibenzyl-9,12,13,16,18,22,24,25-octamethyl-21,27-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotetratriacont-30-yl]-2-[(2-hydroxy-3-sulfanylpropanoyl)amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30R)-6,15-dibenzyl-9,12,13,16,18,22,24,25-octamethyl-21,27-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotetratriacont-30-yl]-2-[(2-hydroxy-3-sulfanylpropanoyl)amino]-3-phenylpropanamide (CID 122468050) is (2S)-N-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30R)-6,15-dibenzyl-9,12,13,16,18,22,24,25-octamethyl-21,27-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotetratriacont-30-yl]-2-[(2-hydroxy-3-sulfanylpropanoyl)amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30R)-6,15-dibenzyl-9,12,13,16,18,22,24,25-octamethyl-21,27-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotetratriacont-30-yl]-2-[(2-hydroxy-3-sulfanylpropanoyl)amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30R)-6,15-dibenzyl-9,12,13,16,18,22,24,25-octamethyl-21,27-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotetratriacont-30-yl]-2-[(2-hydroxy-3-sulfanylpropanoyl)amino]-3-phenylpropanamide is CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)C(O)CS)CCCCNC(=O)[C@H](CS)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)N(C)C1=O.
What is the InChIKey of (2S)-N-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30R)-6,15-dibenzyl-9,12,13,16,18,22,24,25-octamethyl-21,27-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotetratriacont-30-yl]-2-[(2-hydroxy-3-sulfanylpropanoyl)amino]-3-phenylpropanamide?
The InChIKey is TTZCHRLYFTWOKX-YMLHABSOSA-N. The full InChI is InChI=1S/C67H98N12O13S2/c1-39(2)32-51-66(91)77(10)44(8)65(90)78(11)53(33-40(3)4)62(87)70-42(6)64(89)79(12)54(36-47-28-20-15-21-29-47)67(92)76(9)43(7)57(82)69-41(5)56(81)72-49(34-45-24-16-13-17-25-45)61(86)75-52(37-93)58(83)68-31-23-22-30-48(59(84)74-51)71-60(85)50(73-63(88)55(80)38-94)35-46-26-18-14-19-27-46/h13-21,24-29,39-44,48-55,80,93-94H,22-23,30-38H2,1-12H3,(H,68,83)(H,69,82)(H,70,87)(H,71,85)(H,72,81)(H,73,88)(H,74,84)(H,75,86)/t41-,42-,43-,44-,48+,49-,50-,51-,52-,53-,54-,55?/m0/s1.
What are the key properties of (2S)-N-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30R)-6,15-dibenzyl-9,12,13,16,18,22,24,25-octamethyl-21,27-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotetratriacont-30-yl]-2-[(2-hydroxy-3-sulfanylpropanoyl)amino]-3-phenylpropanamide?
(2S)-N-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30R)-6,15-dibenzyl-9,12,13,16,18,22,24,25-octamethyl-21,27-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotetratriacont-30-yl]-2-[(2-hydroxy-3-sulfanylpropanoyl)amino]-3-phenylpropanamide has a molecular weight of 1343.73 g/mol, XLogP of 1.11, 16 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30R)-6,15-dibenzyl-9,12,13,16,18,22,24,25-octamethyl-21,27-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3-(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28-decazacyclotetratriacont-30-yl]-2-[(2-hydroxy-3-sulfanylpropanoyl)amino]-3-phenylpropanamide is sourced from PubChem (CID 122468050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).