(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethylamino]-5-oxopentanoic acid

C54H60N16O8S2 — CID 155561768

IUPAC(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethylamino]-5-oxopentanoic acid
SMILESNc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCNC(=O)CCSSCCC(=O)NCCCNC(=O)c4ccc(CN(Cc5ccccn5)C(c5ccccn5)c5ccccn5)nc4)C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C54H60N16O8S2/c55-54-68-49-47(52(76)69-54)66-40(32-65-49)31-64-37-14-11-35(12-15-37)51(75)67-43(53(77)78)17-18-44(71)60-26-27-61-46(73)20-29-80-79-28-19-45(72)59-24-7-25-62-50(74)36-13-16-39(63-30-36)34-70(33-38-8-1-4-21-56-38)48(41-9-2-5-22-57-41)42-10-3-6-23-58-42/h1-6,8-16,21-23,30,32,43,48,64H,7,17-20,24-29,31,33-34H2,(H,59,72)(H,60,71)(H,61,73)(H,62,74)(H,67,75)(H,77,78)(H3,55,65,68,69,76)/t43-/m0/s1
InChIKeyNDTGDHOXKYLDSN-QLKFWGTOSA-N
MW1125.31 g/mol
LogP3.57
Rot. Bonds31

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethylamino]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethylamino]-5-oxopentanoic acid (PubChem CID 155561768) has the molecular formula C54H60N16O8S2 and a molecular weight of 1125.31 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethylamino]-5-oxopentanoic acid
PubChem CID155561768
Molecular FormulaC54H60N16O8S2
Molecular Weight1125.31 g/mol
Exact Mass1124.42
IUPAC Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethylamino]-5-oxopentanoic acid
SMILESNc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCNC(=O)CCSSCCC(=O)NCCCNC(=O)c4ccc(CN(Cc5ccccn5)C(c5ccccn5)c5ccccn5)nc4)C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C54H60N16O8S2/c55-54-68-49-47(52(76)69-54)66-40(32-65-49)31-64-37-14-11-35(12-15-37)51(75)67-43(53(77)78)17-18-44(71)60-26-27-61-46(73)20-29-80-79-28-19-45(72)59-24-7-25-62-50(74)36-13-16-39(63-30-36)34-70(33-38-8-1-4-21-56-38)48(41-9-2-5-22-57-41)42-10-3-6-23-58-42/h1-6,8-16,21-23,30,32,43,48,64H,7,17-20,24-29,31,33-34H2,(H,59,72)(H,60,71)(H,61,73)(H,62,74)(H,67,75)(H,77,78)(H3,55,65,68,69,76)/t43-/m0/s1
InChIKeyNDTGDHOXKYLDSN-QLKFWGTOSA-N
XLogP3.57
TPSA347.18 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001125.31
LogP ≤ 53.57
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethylamino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethylamino]-5-oxopentanoic acid (CID 155561768) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethylamino]-5-oxopentanoic acid is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCNC(=O)CCSSCCC(=O)NCCCNC(=O)c4ccc(CN(Cc5ccccn5)C(c5ccccn5)c5ccccn5)nc4)C(=O)O)cc3)nc2c(=O)[nH]1.
What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethylamino]-5-oxopentanoic acid?
The InChIKey is NDTGDHOXKYLDSN-QLKFWGTOSA-N. The full InChI is InChI=1S/C54H60N16O8S2/c55-54-68-49-47(52(76)69-54)66-40(32-65-49)31-64-37-14-11-35(12-15-37)51(75)67-43(53(77)78)17-18-44(71)60-26-27-61-46(73)20-29-80-79-28-19-45(72)59-24-7-25-62-50(74)36-13-16-39(63-30-36)34-70(33-38-8-1-4-21-56-38)48(41-9-2-5-22-57-41)42-10-3-6-23-58-42/h1-6,8-16,21-23,30,32,43,48,64H,7,17-20,24-29,31,33-34H2,(H,59,72)(H,60,71)(H,61,73)(H,62,74)(H,67,75)(H,77,78)(H3,55,65,68,69,76)/t43-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethylamino]-5-oxopentanoic acid?
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethylamino]-5-oxopentanoic acid has a molecular weight of 1125.31 g/mol, XLogP of 3.57, 31 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[3-[[3-[3-[[6-[[dipyridin-2-ylmethyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]amino]propylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 155561768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).