(2S,3R)-2-[[(2S)-2-[(3S,6S,9S,12S,15S)-6-(4-aminobutyl)-15-benzyl-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-2,5,8,11,14,20-hexaoxo-3-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-1-yl]-3-phenylpropanoyl]amino]-3-hydroxybutanamide

C59H77N11O10 — CID 71717867

IUPAC(2S,3R)-2-[[(2S)-2-[(3S,6S,9S,12S,15S)-6-(4-aminobutyl)-15-benzyl-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-2,5,8,11,14,20-hexaoxo-3-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-1-yl]-3-phenylpropanoyl]amino]-3-hydroxybutanamide
SMILESCC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NCCNC(=O)CCCN([C@@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C1=O
InChIInChI=1S/C59H77N11O10/c1-36(2)51-59(80)70(49(33-39-17-8-5-9-18-39)58(79)69-52(37(3)71)53(61)74)30-14-22-50(73)63-29-28-62-46(31-38-15-6-4-7-16-38)55(76)66-47(32-40-23-25-42(72)26-24-40)56(77)67-48(34-41-35-64-44-20-11-10-19-43(41)44)57(78)65-45(54(75)68-51)21-12-13-27-60/h4-11,15-20,23-26,35-37,45-49,51-52,62,64,71-72H,12-14,21-22,27-34,60H2,1-3H3,(H2,61,74)(H,63,73)(H,65,78)(H,66,76)(H,67,77)(H,68,75)(H,69,79)/t37-,45+,46+,47+,48+,49+,51+,52+/m1/s1
InChIKeyLRUHWPFUOBQIRY-ANYMKNSJSA-N
MW1100.33 g/mol
LogP1.28
Rot. Bonds18

About (2S,3R)-2-[[(2S)-2-[(3S,6S,9S,12S,15S)-6-(4-aminobutyl)-15-benzyl-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-2,5,8,11,14,20-hexaoxo-3-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-1-yl]-3-phenylpropanoyl]amino]-3-hydroxybutanamide

(2S,3R)-2-[[(2S)-2-[(3S,6S,9S,12S,15S)-6-(4-aminobutyl)-15-benzyl-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-2,5,8,11,14,20-hexaoxo-3-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-1-yl]-3-phenylpropanoyl]amino]-3-hydroxybutanamide (PubChem CID 71717867) has the molecular formula C59H77N11O10 and a molecular weight of 1100.33 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S)-2-[(3S,6S,9S,12S,15S)-6-(4-aminobutyl)-15-benzyl-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-2,5,8,11,14,20-hexaoxo-3-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-1-yl]-3-phenylpropanoyl]amino]-3-hydroxybutanamide.

Molecular Properties

Compound Name(2S,3R)-2-[[(2S)-2-[(3S,6S,9S,12S,15S)-6-(4-aminobutyl)-15-benzyl-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-2,5,8,11,14,20-hexaoxo-3-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-1-yl]-3-phenylpropanoyl]amino]-3-hydroxybutanamide
PubChem CID71717867
Molecular FormulaC59H77N11O10
Molecular Weight1100.33 g/mol
Exact Mass1099.59
IUPAC Name(2S,3R)-2-[[(2S)-2-[(3S,6S,9S,12S,15S)-6-(4-aminobutyl)-15-benzyl-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-2,5,8,11,14,20-hexaoxo-3-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-1-yl]-3-phenylpropanoyl]amino]-3-hydroxybutanamide
SMILESCC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NCCNC(=O)CCCN([C@@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C1=O
InChIInChI=1S/C59H77N11O10/c1-36(2)51-59(80)70(49(33-39-17-8-5-9-18-39)58(79)69-52(37(3)71)53(61)74)30-14-22-50(73)63-29-28-62-46(31-38-15-6-4-7-16-38)55(76)66-47(32-40-23-25-42(72)26-24-40)56(77)67-48(34-41-35-64-44-20-11-10-19-43(41)44)57(78)65-45(54(75)68-51)21-12-13-27-60/h4-11,15-20,23-26,35-37,45-49,51-52,62,64,71-72H,12-14,21-22,27-34,60H2,1-3H3,(H2,61,74)(H,63,73)(H,65,78)(H,66,76)(H,67,77)(H,68,75)(H,69,79)/t37-,45+,46+,47+,48+,49+,51+,52+/m1/s1
InChIKeyLRUHWPFUOBQIRY-ANYMKNSJSA-N
XLogP1.28
TPSA332.30 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.33
LogP ≤ 51.28
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-[[(2S)-2-[(3S,6S,9S,12S,15S)-6-(4-aminobutyl)-15-benzyl-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-2,5,8,11,14,20-hexaoxo-3-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-1-yl]-3-phenylpropanoyl]amino]-3-hydroxybutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S)-2-[(3S,6S,9S,12S,15S)-6-(4-aminobutyl)-15-benzyl-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-2,5,8,11,14,20-hexaoxo-3-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-1-yl]-3-phenylpropanoyl]amino]-3-hydroxybutanamide?
The IUPAC name of (2S,3R)-2-[[(2S)-2-[(3S,6S,9S,12S,15S)-6-(4-aminobutyl)-15-benzyl-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-2,5,8,11,14,20-hexaoxo-3-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-1-yl]-3-phenylpropanoyl]amino]-3-hydroxybutanamide (CID 71717867) is (2S,3R)-2-[[(2S)-2-[(3S,6S,9S,12S,15S)-6-(4-aminobutyl)-15-benzyl-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-2,5,8,11,14,20-hexaoxo-3-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-1-yl]-3-phenylpropanoyl]amino]-3-hydroxybutanamide.
What is the SMILES notation for (2S,3R)-2-[[(2S)-2-[(3S,6S,9S,12S,15S)-6-(4-aminobutyl)-15-benzyl-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-2,5,8,11,14,20-hexaoxo-3-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-1-yl]-3-phenylpropanoyl]amino]-3-hydroxybutanamide?
The canonical SMILES for (2S,3R)-2-[[(2S)-2-[(3S,6S,9S,12S,15S)-6-(4-aminobutyl)-15-benzyl-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-2,5,8,11,14,20-hexaoxo-3-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-1-yl]-3-phenylpropanoyl]amino]-3-hydroxybutanamide is CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NCCNC(=O)CCCN([C@@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C1=O.
What is the InChIKey of (2S,3R)-2-[[(2S)-2-[(3S,6S,9S,12S,15S)-6-(4-aminobutyl)-15-benzyl-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-2,5,8,11,14,20-hexaoxo-3-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-1-yl]-3-phenylpropanoyl]amino]-3-hydroxybutanamide?
The InChIKey is LRUHWPFUOBQIRY-ANYMKNSJSA-N. The full InChI is InChI=1S/C59H77N11O10/c1-36(2)51-59(80)70(49(33-39-17-8-5-9-18-39)58(79)69-52(37(3)71)53(61)74)30-14-22-50(73)63-29-28-62-46(31-38-15-6-4-7-16-38)55(76)66-47(32-40-23-25-42(72)26-24-40)56(77)67-48(34-41-35-64-44-20-11-10-19-43(41)44)57(78)65-45(54(75)68-51)21-12-13-27-60/h4-11,15-20,23-26,35-37,45-49,51-52,62,64,71-72H,12-14,21-22,27-34,60H2,1-3H3,(H2,61,74)(H,63,73)(H,65,78)(H,66,76)(H,67,77)(H,68,75)(H,69,79)/t37-,45+,46+,47+,48+,49+,51+,52+/m1/s1.
What are the key properties of (2S,3R)-2-[[(2S)-2-[(3S,6S,9S,12S,15S)-6-(4-aminobutyl)-15-benzyl-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-2,5,8,11,14,20-hexaoxo-3-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-1-yl]-3-phenylpropanoyl]amino]-3-hydroxybutanamide?
(2S,3R)-2-[[(2S)-2-[(3S,6S,9S,12S,15S)-6-(4-aminobutyl)-15-benzyl-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-2,5,8,11,14,20-hexaoxo-3-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-1-yl]-3-phenylpropanoyl]amino]-3-hydroxybutanamide has a molecular weight of 1100.33 g/mol, XLogP of 1.28, 18 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(2S)-2-[(3S,6S,9S,12S,15S)-6-(4-aminobutyl)-15-benzyl-12-[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-2,5,8,11,14,20-hexaoxo-3-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-1-yl]-3-phenylpropanoyl]amino]-3-hydroxybutanamide is sourced from PubChem (CID 71717867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).