(2S)-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanediamide

C67H70N12O12 — CID 87970484

IUPAC(2S)-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanediamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CC(N)=O)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@H](CC(N)=O)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@H](CC(N)=O)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1
InChIInChI=1S/C67H70N12O12/c1-34-46(49-25-43(89-4)19-22-52(49)71-34)28-61(83)77-55(31-58(68)80)65(86)74-40-13-7-37(8-14-40)64(38-9-15-41(16-10-38)75-66(87)56(32-59(69)81)78-62(84)29-47-35(2)72-53-23-20-44(90-5)26-50(47)53)39-11-17-42(18-12-39)76-67(88)57(33-60(70)82)79-63(85)30-48-36(3)73-54-24-21-45(91-6)27-51(48)54/h7-27,55-57,64,71-73H,28-33H2,1-6H3,(H2,68,80)(H2,69,81)(H2,70,82)(H,74,86)(H,75,87)(H,76,88)(H,77,83)(H,78,84)(H,79,85)/t55-,56-,57-/m0/s1
InChIKeyTUNRGQUJLDDDLL-BSNUEQINSA-N
MW1235.37 g/mol
LogP5.89
Rot. Bonds27

About (2S)-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanediamide

(2S)-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanediamide (PubChem CID 87970484) has the molecular formula C67H70N12O12 and a molecular weight of 1235.37 g/mol. Its IUPAC name is (2S)-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanediamide.

Molecular Properties

Compound Name(2S)-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanediamide
PubChem CID87970484
Molecular FormulaC67H70N12O12
Molecular Weight1235.37 g/mol
Exact Mass1234.52
IUPAC Name(2S)-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanediamide
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CC(N)=O)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@H](CC(N)=O)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@H](CC(N)=O)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1
InChIInChI=1S/C67H70N12O12/c1-34-46(49-25-43(89-4)19-22-52(49)71-34)28-61(83)77-55(31-58(68)80)65(86)74-40-13-7-37(8-14-40)64(38-9-15-41(16-10-38)75-66(87)56(32-59(69)81)78-62(84)29-47-35(2)72-53-23-20-44(90-5)26-50(47)53)39-11-17-42(18-12-39)76-67(88)57(33-60(70)82)79-63(85)30-48-36(3)73-54-24-21-45(91-6)27-51(48)54/h7-27,55-57,64,71-73H,28-33H2,1-6H3,(H2,68,80)(H2,69,81)(H2,70,82)(H,74,86)(H,75,87)(H,76,88)(H,77,83)(H,78,84)(H,79,85)/t55-,56-,57-/m0/s1
InChIKeyTUNRGQUJLDDDLL-BSNUEQINSA-N
XLogP5.89
TPSA378.93 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001235.37
LogP ≤ 55.89
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S)-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanediamide?
The IUPAC name of (2S)-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanediamide (CID 87970484) is (2S)-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanediamide.
What is the SMILES notation for (2S)-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanediamide?
The canonical SMILES for (2S)-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanediamide is COc1ccc2[nH]c(C)c(CC(=O)N[C@@H](CC(N)=O)C(=O)Nc3ccc(C(c4ccc(NC(=O)[C@H](CC(N)=O)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)c4ccc(NC(=O)[C@H](CC(N)=O)NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)cc4)cc3)c2c1.
What is the InChIKey of (2S)-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanediamide?
The InChIKey is TUNRGQUJLDDDLL-BSNUEQINSA-N. The full InChI is InChI=1S/C67H70N12O12/c1-34-46(49-25-43(89-4)19-22-52(49)71-34)28-61(83)77-55(31-58(68)80)65(86)74-40-13-7-37(8-14-40)64(38-9-15-41(16-10-38)75-66(87)56(32-59(69)81)78-62(84)29-47-35(2)72-53-23-20-44(90-5)26-50(47)53)39-11-17-42(18-12-39)76-67(88)57(33-60(70)82)79-63(85)30-48-36(3)73-54-24-21-45(91-6)27-51(48)54/h7-27,55-57,64,71-73H,28-33H2,1-6H3,(H2,68,80)(H2,69,81)(H2,70,82)(H,74,86)(H,75,87)(H,76,88)(H,77,83)(H,78,84)(H,79,85)/t55-,56-,57-/m0/s1.
What are the key properties of (2S)-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanediamide?
(2S)-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanediamide has a molecular weight of 1235.37 g/mol, XLogP of 5.89, 27 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[bis[4-[[(2S)-4-amino-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-oxobutanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]butanediamide is sourced from PubChem (CID 87970484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).