2-[(7S,13S,22S,31R)-4-carbamoyl-19,25-bis(carboxymethyl)-10-(hydroxymethyl)-7,22-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27,30-nonaoxo-28-propan-2-yl-31-[(2-pyren-1-ylacetyl)amino]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-13-yl]acetic acid

C64H71N11O20S2 — CID 177429086

IUPAC2-[(7S,13S,22S,31R)-4-carbamoyl-19,25-bis(carboxymethyl)-10-(hydroxymethyl)-7,22-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27,30-nonaoxo-28-propan-2-yl-31-[(2-pyren-1-ylacetyl)amino]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-13-yl]acetic acid
SMILESCC(C)C1NC(=O)[C@@H](NC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)CSSCC(C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(CO)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(CC(=O)O)NC1=O
InChIInChI=1S/C64H71N11O20S2/c1-30(2)55-64(95)72-44(25-52(85)86)61(92)69-40(20-31-6-15-37(77)16-7-31)58(89)71-42(23-50(81)82)57(88)66-26-49(80)67-43(24-51(83)84)60(91)73-45(27-76)62(93)70-41(21-32-8-17-38(78)18-9-32)59(90)74-46(56(65)87)28-96-97-29-47(63(94)75-55)68-48(79)22-36-13-12-35-11-10-33-4-3-5-34-14-19-39(36)54(35)53(33)34/h3-19,30,40-47,55,76-78H,20-29H2,1-2H3,(H2,65,87)(H,66,88)(H,67,80)(H,68,79)(H,69,92)(H,70,93)(H,71,89)(H,72,95)(H,73,91)(H,74,90)(H,75,94)(H,81,82)(H,83,84)(H,85,86)/t40-,41-,42?,43-,44?,45?,46?,47-,55?/m0/s1
InChIKeyMIIKCOLBDQHROJ-ARMAKUPMSA-N
MW1378.46 g/mol
LogP-1.54
Rot. Bonds16

About 2-[(7S,13S,22S,31R)-4-carbamoyl-19,25-bis(carboxymethyl)-10-(hydroxymethyl)-7,22-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27,30-nonaoxo-28-propan-2-yl-31-[(2-pyren-1-ylacetyl)amino]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-13-yl]acetic acid

2-[(7S,13S,22S,31R)-4-carbamoyl-19,25-bis(carboxymethyl)-10-(hydroxymethyl)-7,22-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27,30-nonaoxo-28-propan-2-yl-31-[(2-pyren-1-ylacetyl)amino]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-13-yl]acetic acid (PubChem CID 177429086) has the molecular formula C64H71N11O20S2 and a molecular weight of 1378.46 g/mol. Its IUPAC name is 2-[(7S,13S,22S,31R)-4-carbamoyl-19,25-bis(carboxymethyl)-10-(hydroxymethyl)-7,22-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27,30-nonaoxo-28-propan-2-yl-31-[(2-pyren-1-ylacetyl)amino]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-13-yl]acetic acid.

Molecular Properties

Compound Name2-[(7S,13S,22S,31R)-4-carbamoyl-19,25-bis(carboxymethyl)-10-(hydroxymethyl)-7,22-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27,30-nonaoxo-28-propan-2-yl-31-[(2-pyren-1-ylacetyl)amino]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-13-yl]acetic acid
PubChem CID177429086
Molecular FormulaC64H71N11O20S2
Molecular Weight1378.46 g/mol
Exact Mass1377.43
IUPAC Name2-[(7S,13S,22S,31R)-4-carbamoyl-19,25-bis(carboxymethyl)-10-(hydroxymethyl)-7,22-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27,30-nonaoxo-28-propan-2-yl-31-[(2-pyren-1-ylacetyl)amino]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-13-yl]acetic acid
SMILESCC(C)C1NC(=O)[C@@H](NC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)CSSCC(C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(CO)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(CC(=O)O)NC1=O
InChIInChI=1S/C64H71N11O20S2/c1-30(2)55-64(95)72-44(25-52(85)86)61(92)69-40(20-31-6-15-37(77)16-7-31)58(89)71-42(23-50(81)82)57(88)66-26-49(80)67-43(24-51(83)84)60(91)73-45(27-76)62(93)70-41(21-32-8-17-38(78)18-9-32)59(90)74-46(56(65)87)28-96-97-29-47(63(94)75-55)68-48(79)22-36-13-12-35-11-10-33-4-3-5-34-14-19-39(36)54(35)53(33)34/h3-19,30,40-47,55,76-78H,20-29H2,1-2H3,(H2,65,87)(H,66,88)(H,67,80)(H,68,79)(H,69,92)(H,70,93)(H,71,89)(H,72,95)(H,73,91)(H,74,90)(H,75,94)(H,81,82)(H,83,84)(H,85,86)/t40-,41-,42?,43-,44?,45?,46?,47-,55?/m0/s1
InChIKeyMIIKCOLBDQHROJ-ARMAKUPMSA-N
XLogP-1.54
TPSA506.68 Ų
H-Bond Donors17
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001378.46
LogP ≤ 5-1.54
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[(7S,13S,22S,31R)-4-carbamoyl-19,25-bis(carboxymethyl)-10-(hydroxymethyl)-7,22-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27,30-nonaoxo-28-propan-2-yl-31-[(2-pyren-1-ylacetyl)amino]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-13-yl]acetic acid with MolForge

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Related Compounds

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CID 153361293
2-[(4S,13S,19S,25S)-25-amino-4-carbamoyl-10-(carboxymethyl)-19-[3-(diaminomethylideneamino)propyl]-6,9,12,15,18,21,24-heptaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-13-yl]acetic acid
CID 171361646
trans-(3R,6S)-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-6-benzyl-5,8,11-trioxo-1-thia-4,7,10-triazacyclotridecane-3-carboxamide
CID 177468754
24-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3,12-bis[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-18-(2-methylpropyl)-21-(2-methylsulfanylethyl)-2,5,8,11,14,17,20,23,31-nonaoxo-9-propan-2-yl-26,27-dithia-1,4,7,10,13,16,19,22,30-nonazabicyclo[30.3.0]pentatriacontane-29-carboxamide
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3-[(5S,8S,11S,14S,20S,23S,26S,29S,32R)-11-(2-amino-2-oxoethyl)-32-carbamoyl-26-(2-carboxyethyl)-5-[2-(4-hydroxyphenyl)ethyl]-23-[(4-hydroxyphenyl)methyl]-29-(2-methylpropyl)-20-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-14-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-8-yl]propanoic acid
CID 100941191
2-[(1R,4S,7S,13S,16S,19R,24R,30S,33S,40R)-40-[(2-aminoacetyl)amino]-30-[(2S)-butan-2-yl]-24-carbamoyl-4-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-3,6,12,15,18,26,29,32,35,41-decaoxo-33-propan-2-yl-21,22,37,38-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontan-13-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[(7S,13S,22S,31R)-4-carbamoyl-19,25-bis(carboxymethyl)-10-(hydroxymethyl)-7,22-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27,30-nonaoxo-28-propan-2-yl-31-[(2-pyren-1-ylacetyl)amino]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-13-yl]acetic acid?
The IUPAC name of 2-[(7S,13S,22S,31R)-4-carbamoyl-19,25-bis(carboxymethyl)-10-(hydroxymethyl)-7,22-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27,30-nonaoxo-28-propan-2-yl-31-[(2-pyren-1-ylacetyl)amino]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-13-yl]acetic acid (CID 177429086) is 2-[(7S,13S,22S,31R)-4-carbamoyl-19,25-bis(carboxymethyl)-10-(hydroxymethyl)-7,22-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27,30-nonaoxo-28-propan-2-yl-31-[(2-pyren-1-ylacetyl)amino]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-13-yl]acetic acid.
What is the SMILES notation for 2-[(7S,13S,22S,31R)-4-carbamoyl-19,25-bis(carboxymethyl)-10-(hydroxymethyl)-7,22-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27,30-nonaoxo-28-propan-2-yl-31-[(2-pyren-1-ylacetyl)amino]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-13-yl]acetic acid?
The canonical SMILES for 2-[(7S,13S,22S,31R)-4-carbamoyl-19,25-bis(carboxymethyl)-10-(hydroxymethyl)-7,22-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27,30-nonaoxo-28-propan-2-yl-31-[(2-pyren-1-ylacetyl)amino]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-13-yl]acetic acid is CC(C)C1NC(=O)[C@@H](NC(=O)Cc2ccc3ccc4cccc5ccc2c3c45)CSSCC(C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(CO)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(CC(=O)O)NC1=O.
What is the InChIKey of 2-[(7S,13S,22S,31R)-4-carbamoyl-19,25-bis(carboxymethyl)-10-(hydroxymethyl)-7,22-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27,30-nonaoxo-28-propan-2-yl-31-[(2-pyren-1-ylacetyl)amino]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-13-yl]acetic acid?
The InChIKey is MIIKCOLBDQHROJ-ARMAKUPMSA-N. The full InChI is InChI=1S/C64H71N11O20S2/c1-30(2)55-64(95)72-44(25-52(85)86)61(92)69-40(20-31-6-15-37(77)16-7-31)58(89)71-42(23-50(81)82)57(88)66-26-49(80)67-43(24-51(83)84)60(91)73-45(27-76)62(93)70-41(21-32-8-17-38(78)18-9-32)59(90)74-46(56(65)87)28-96-97-29-47(63(94)75-55)68-48(79)22-36-13-12-35-11-10-33-4-3-5-34-14-19-39(36)54(35)53(33)34/h3-19,30,40-47,55,76-78H,20-29H2,1-2H3,(H2,65,87)(H,66,88)(H,67,80)(H,68,79)(H,69,92)(H,70,93)(H,71,89)(H,72,95)(H,73,91)(H,74,90)(H,75,94)(H,81,82)(H,83,84)(H,85,86)/t40-,41-,42?,43-,44?,45?,46?,47-,55?/m0/s1.
What are the key properties of 2-[(7S,13S,22S,31R)-4-carbamoyl-19,25-bis(carboxymethyl)-10-(hydroxymethyl)-7,22-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27,30-nonaoxo-28-propan-2-yl-31-[(2-pyren-1-ylacetyl)amino]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-13-yl]acetic acid?
2-[(7S,13S,22S,31R)-4-carbamoyl-19,25-bis(carboxymethyl)-10-(hydroxymethyl)-7,22-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27,30-nonaoxo-28-propan-2-yl-31-[(2-pyren-1-ylacetyl)amino]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-13-yl]acetic acid has a molecular weight of 1378.46 g/mol, XLogP of -1.54, 16 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S,13S,22S,31R)-4-carbamoyl-19,25-bis(carboxymethyl)-10-(hydroxymethyl)-7,22-bis[(4-hydroxyphenyl)methyl]-6,9,12,15,18,21,24,27,30-nonaoxo-28-propan-2-yl-31-[(2-pyren-1-ylacetyl)amino]-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-13-yl]acetic acid is sourced from PubChem (CID 177429086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).