(2S)-2-[[4-[[4-[[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-2-yl)propanoic acid

C58H54N16O8 — CID 56682057

IUPAC(2S)-2-[[4-[[4-[[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-2-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1cc2ccccc2[nH]1)Nc1nc(NCc2ccc(CNc3nc(N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)nc(N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)n3)cc2)nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)n1
InChIInChI=1S/C58H54N16O8/c75-49(76)45(22-34-28-59-42-14-6-2-10-38(34)42)65-55-69-53(70-56(73-55)66-46(50(77)78)23-35-29-60-43-15-7-3-11-39(35)43)62-26-31-17-19-32(20-18-31)27-63-54-71-57(67-47(51(79)80)24-36-30-61-44-16-8-4-12-40(36)44)74-58(72-54)68-48(52(81)82)25-37-21-33-9-1-5-13-41(33)64-37/h1-21,28-30,45-48,59-61,64H,22-27H2,(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H3,62,65,66,69,70,73)(H3,63,67,68,71,72,74)/t45-,46-,47-,48-/m0/s1
InChIKeyMACQJOXHCGHKMD-KVXOYYPDSA-N
MW1103.17 g/mol
LogP7.64
Rot. Bonds26

About (2S)-2-[[4-[[4-[[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-2-yl)propanoic acid

(2S)-2-[[4-[[4-[[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-2-yl)propanoic acid (PubChem CID 56682057) has the molecular formula C58H54N16O8 and a molecular weight of 1103.17 g/mol. Its IUPAC name is (2S)-2-[[4-[[4-[[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[4-[[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-2-yl)propanoic acid
PubChem CID56682057
Molecular FormulaC58H54N16O8
Molecular Weight1103.17 g/mol
Exact Mass1102.43
IUPAC Name(2S)-2-[[4-[[4-[[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-2-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1cc2ccccc2[nH]1)Nc1nc(NCc2ccc(CNc3nc(N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)nc(N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)n3)cc2)nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)n1
InChIInChI=1S/C58H54N16O8/c75-49(76)45(22-34-28-59-42-14-6-2-10-38(34)42)65-55-69-53(70-56(73-55)66-46(50(77)78)23-35-29-60-43-15-7-3-11-39(35)43)62-26-31-17-19-32(20-18-31)27-63-54-71-57(67-47(51(79)80)24-36-30-61-44-16-8-4-12-40(36)44)74-58(72-54)68-48(52(81)82)25-37-21-33-9-1-5-13-41(33)64-37/h1-21,28-30,45-48,59-61,64H,22-27H2,(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H3,62,65,66,69,70,73)(H3,63,67,68,71,72,74)/t45-,46-,47-,48-/m0/s1
InChIKeyMACQJOXHCGHKMD-KVXOYYPDSA-N
XLogP7.64
TPSA361.88 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001103.17
LogP ≤ 57.64
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

Analyze (2S)-2-[[4-[[4-[[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-2-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[4-[[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-2-yl)propanoic acid?
The IUPAC name of (2S)-2-[[4-[[4-[[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-2-yl)propanoic acid (CID 56682057) is (2S)-2-[[4-[[4-[[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-2-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[4-[[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-2-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[4-[[4-[[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-2-yl)propanoic acid is O=C(O)[C@H](Cc1cc2ccccc2[nH]1)Nc1nc(NCc2ccc(CNc3nc(N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)nc(N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)n3)cc2)nc(N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)n1.
What is the InChIKey of (2S)-2-[[4-[[4-[[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-2-yl)propanoic acid?
The InChIKey is MACQJOXHCGHKMD-KVXOYYPDSA-N. The full InChI is InChI=1S/C58H54N16O8/c75-49(76)45(22-34-28-59-42-14-6-2-10-38(34)42)65-55-69-53(70-56(73-55)66-46(50(77)78)23-35-29-60-43-15-7-3-11-39(35)43)62-26-31-17-19-32(20-18-31)27-63-54-71-57(67-47(51(79)80)24-36-30-61-44-16-8-4-12-40(36)44)74-58(72-54)68-48(52(81)82)25-37-21-33-9-1-5-13-41(33)64-37/h1-21,28-30,45-48,59-61,64H,22-27H2,(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H3,62,65,66,69,70,73)(H3,63,67,68,71,72,74)/t45-,46-,47-,48-/m0/s1.
What are the key properties of (2S)-2-[[4-[[4-[[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-2-yl)propanoic acid?
(2S)-2-[[4-[[4-[[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-2-yl)propanoic acid has a molecular weight of 1103.17 g/mol, XLogP of 7.64, 26 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[4-[[[4,6-bis[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,3,5-triazin-2-yl]amino]-3-(1H-indol-2-yl)propanoic acid is sourced from PubChem (CID 56682057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).