2-[(3S,6S,12S,15R,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid

C70H78F2N12O14 — CID 161005326

IUPAC2-[(3S,6S,12S,15R,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid
SMILESCC(=O)N[C@@H]1CCCCNC(=O)c2ccc(cc2)C[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC2=CN=CC2)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)CC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC1=O
InChIInChI=1S/C70H78F2N12O14/c1-38(85)79-54-6-3-4-21-75-64(93)42-11-7-39(8-12-42)25-57(63(73)92)83-69(98)70(2)20-5-23-84(70)68(97)58(26-40-9-15-49(86)16-10-40)82-65(94)43(24-41-19-22-74-34-41)29-60(88)56(33-62(90)91)81-66(95)44(27-45-35-76-52-17-13-47(71)31-50(45)52)30-59(87)55(80-61(89)37-78-67(54)96)28-46-36-77-53-18-14-48(72)32-51(46)53/h7-18,22,31-32,34-36,43-44,54-58,76-77,86H,3-6,19-21,23-30,33,37H2,1-2H3,(H2,73,92)(H,75,93)(H,78,96)(H,79,85)(H,80,89)(H,81,95)(H,82,94)(H,83,98)(H,90,91)/t43-,44-,54-,55+,56+,57+,58+,70+/m1/s1
InChIKeyTWKRFDWMMOMLGJ-NVITVZSVSA-N
MW1349.46 g/mol
LogP3.62
Rot. Bonds12

About 2-[(3S,6S,12S,15R,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid

2-[(3S,6S,12S,15R,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid (PubChem CID 161005326) has the molecular formula C70H78F2N12O14 and a molecular weight of 1349.46 g/mol. Its IUPAC name is 2-[(3S,6S,12S,15R,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,6S,12S,15R,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid
PubChem CID161005326
Molecular FormulaC70H78F2N12O14
Molecular Weight1349.46 g/mol
Exact Mass1348.57
IUPAC Name2-[(3S,6S,12S,15R,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid
SMILESCC(=O)N[C@@H]1CCCCNC(=O)c2ccc(cc2)C[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC2=CN=CC2)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)CC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC1=O
InChIInChI=1S/C70H78F2N12O14/c1-38(85)79-54-6-3-4-21-75-64(93)42-11-7-39(8-12-42)25-57(63(73)92)83-69(98)70(2)20-5-23-84(70)68(97)58(26-40-9-15-49(86)16-10-40)82-65(94)43(24-41-19-22-74-34-41)29-60(88)56(33-62(90)91)81-66(95)44(27-45-35-76-52-17-13-47(71)31-50(45)52)30-59(87)55(80-61(89)37-78-67(54)96)28-46-36-77-53-18-14-48(72)32-51(46)53/h7-18,22,31-32,34-36,43-44,54-58,76-77,86H,3-6,19-21,23-30,33,37H2,1-2H3,(H2,73,92)(H,75,93)(H,78,96)(H,79,85)(H,80,89)(H,81,95)(H,82,94)(H,83,98)(H,90,91)/t43-,44-,54-,55+,56+,57+,58+,70+/m1/s1
InChIKeyTWKRFDWMMOMLGJ-NVITVZSVSA-N
XLogP3.62
TPSA402.71 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001349.46
LogP ≤ 53.62
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Analyze 2-[(3S,6S,12S,15R,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,12S,15R,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid?
The IUPAC name of 2-[(3S,6S,12S,15R,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid (CID 161005326) is 2-[(3S,6S,12S,15R,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid.
What is the SMILES notation for 2-[(3S,6S,12S,15R,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid?
The canonical SMILES for 2-[(3S,6S,12S,15R,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid is CC(=O)N[C@@H]1CCCCNC(=O)c2ccc(cc2)C[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC2=CN=CC2)CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)CC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC1=O.
What is the InChIKey of 2-[(3S,6S,12S,15R,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid?
The InChIKey is TWKRFDWMMOMLGJ-NVITVZSVSA-N. The full InChI is InChI=1S/C70H78F2N12O14/c1-38(85)79-54-6-3-4-21-75-64(93)42-11-7-39(8-12-42)25-57(63(73)92)83-69(98)70(2)20-5-23-84(70)68(97)58(26-40-9-15-49(86)16-10-40)82-65(94)43(24-41-19-22-74-34-41)29-60(88)56(33-62(90)91)81-66(95)44(27-45-35-76-52-17-13-47(71)31-50(45)52)30-59(87)55(80-61(89)37-78-67(54)96)28-46-36-77-53-18-14-48(72)32-51(46)53/h7-18,22,31-32,34-36,43-44,54-58,76-77,86H,3-6,19-21,23-30,33,37H2,1-2H3,(H2,73,92)(H,75,93)(H,78,96)(H,79,85)(H,80,89)(H,81,95)(H,82,94)(H,83,98)(H,90,91)/t43-,44-,54-,55+,56+,57+,58+,70+/m1/s1.
What are the key properties of 2-[(3S,6S,12S,15R,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid?
2-[(3S,6S,12S,15R,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid has a molecular weight of 1349.46 g/mol, XLogP of 3.62, 12 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S,12S,15R,18S,21R,24S,30R)-30-acetamido-3-carbamoyl-21,24-bis[(5-fluoro-1H-indol-3-yl)methyl]-12-[(4-hydroxyphenyl)methyl]-6-methyl-5,11,14,17,20,23,26,29,36-nonaoxo-15-(3H-pyrrol-4-ylmethyl)-4,10,13,19,25,28,35-heptazatricyclo[35.2.2.06,10]hentetraconta-1(40),37(41),38-trien-18-yl]acetic acid is sourced from PubChem (CID 161005326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).