(2R)-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-[[(6S,9R,12R,15S,18R,21R,24S)-6-[[(4R)-5-[[(1S)-5-[(2-aminooxyacetyl)amino]-1-carboxypentyl]amino]-4-benzyl-2,5-dioxopentyl]carbamoyl]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2R)-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-[[(6S,9R,12R,15S,18R,21R,24S)-6-[[(4R)-5-[[(1S)-5-[(2-aminooxyacetyl)amino]-1-carboxypentyl]amino]-4-benzyl-2,5-dioxopentyl]carbamoyl]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2R)-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-[[(6S,9R,12R,15S,18R,21R,24S)-6-[[(4R)-5-[[(1S)-5-[(2-aminooxyacetyl)amino]-1-carboxypentyl]amino]-4-benzyl-2,5-dioxopentyl]carbamoyl]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid

(2R)-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-[[(6S,9R,12R,15S,18R,21R,24S)-6-[[(4R)-5-[[(1S)-5-[(2-aminooxyacetyl)amino]-1-carboxypentyl]amino]-4-benzyl-2,5-dioxopentyl]carbamoyl]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid (PubChem CID 164954574) has the molecular formula C74H95N23O20 and a molecular weight of 1626.71 g/mol. Its IUPAC name is (2R)-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-[[(6S,9R,12R,15S,18R,21R,24S)-6-[[(4R)-5-[[(1S)-5-[(2-aminooxyacetyl)amino]-1-carboxypentyl]amino]-4-benzyl-2,5-dioxopentyl]carbamoyl]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name	(2R)-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-[[(6S,9R,12R,15S,18R,21R,24S)-6-[[(4R)-5-[[(1S)-5-[(2-aminooxyacetyl)amino]-1-carboxypentyl]amino]-4-benzyl-2,5-dioxopentyl]carbamoyl]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid
PubChem CID	164954574
Molecular Formula	C74H95N23O20
Molecular Weight	1626.71 g/mol
Exact Mass	1625.71
IUPAC Name	(2R)-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-[[(6S,9R,12R,15S,18R,21R,24S)-6-[[(4R)-5-[[(1S)-5-[(2-aminooxyacetyl)amino]-1-carboxypentyl]amino]-4-benzyl-2,5-dioxopentyl]carbamoyl]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid
SMILES	C[C@H](O)[C@H]1NC(=O)[C@@H](Cc2cnc[nH]2)CC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)CC[C@H](CC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)Cc2cn(nn2)CCCC[C@@H](C(=O)NCC(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCNC(=O)CON)C(=O)O)NC(=O)[C@@H](C)NC1=O
InChI	InChI=1S/C74H95N23O20/c1-39-64(105)88-52(67(108)82-33-51(100)24-44(22-41-10-4-3-5-11-41)65(106)89-53(73(115)116)13-6-8-20-79-60(104)36-117-76)12-7-9-21-97-34-49(95-96-97)28-54(87-59(103)19-16-43(72(113)114)25-57(101)42-14-17-46(18-15-42)80-31-50-32-81-63-62(86-50)71(112)94-74(75)93-63)68(109)90-55(27-48-30-78-38-84-48)69(110)91-56(35-98)58(102)26-45(23-47-29-77-37-83-47)66(107)92-61(40(2)99)70(111)85-39/h3-5,10-11,14-15,17-18,29-30,32,34,37-40,43-45,52-56,61,80,98-99H,6-9,12-13,16,19-28,31,33,35-36,76H2,1-2H3,(H,77,83)(H,78,84)(H,79,104)(H,82,108)(H,85,111)(H,87,103)(H,88,105)(H,89,106)(H,90,109)(H,91,110)(H,92,107)(H,113,114)(H,115,116)(H3,75,81,93,94,112)/t39-,40+,43-,44-,45+,52+,53+,54+,55-,56-,61-/m1/s1
InChIKey	AZRZSYXXBLOXMW-JEBZBWFWSA-N
XLogP	-3.53
TPSA	661.07 Å²
H-Bond Donors	19
H-Bond Acceptors	29
Rotatable Bonds	34
Heavy Atoms	117
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1626.71
LogP ≤ 5	-3.53
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Analyze (2R)-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-[[(6S,9R,12R,15S,18R,21R,24S)-6-[[(4R)-5-[[(1S)-5-[(2-aminooxyacetyl)amino]-1-carboxypentyl]amino]-4-benzyl-2,5-dioxopentyl]carbamoyl]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-[[(6S,9R,12R,15S,18R,21R,24S)-6-[[(4R)-5-[[(1S)-5-[(2-aminooxyacetyl)amino]-1-carboxypentyl]amino]-4-benzyl-2,5-dioxopentyl]carbamoyl]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2R)-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-[[(6S,9R,12R,15S,18R,21R,24S)-6-[[(4R)-5-[[(1S)-5-[(2-aminooxyacetyl)amino]-1-carboxypentyl]amino]-4-benzyl-2,5-dioxopentyl]carbamoyl]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid (CID 164954574) is (2R)-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-[[(6S,9R,12R,15S,18R,21R,24S)-6-[[(4R)-5-[[(1S)-5-[(2-aminooxyacetyl)amino]-1-carboxypentyl]amino]-4-benzyl-2,5-dioxopentyl]carbamoyl]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2R)-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-[[(6S,9R,12R,15S,18R,21R,24S)-6-[[(4R)-5-[[(1S)-5-[(2-aminooxyacetyl)amino]-1-carboxypentyl]amino]-4-benzyl-2,5-dioxopentyl]carbamoyl]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2R)-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-[[(6S,9R,12R,15S,18R,21R,24S)-6-[[(4R)-5-[[(1S)-5-[(2-aminooxyacetyl)amino]-1-carboxypentyl]amino]-4-benzyl-2,5-dioxopentyl]carbamoyl]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid is C[C@H](O)[C@H]1NC(=O)[C@@H](Cc2cnc[nH]2)CC(=O)[C@@H](CO)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)CC[C@H](CC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)Cc2cn(nn2)CCCC[C@@H](C(=O)NCC(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCNC(=O)CON)C(=O)O)NC(=O)[C@@H](C)NC1=O.

What is the InChIKey of (2R)-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-[[(6S,9R,12R,15S,18R,21R,24S)-6-[[(4R)-5-[[(1S)-5-[(2-aminooxyacetyl)amino]-1-carboxypentyl]amino]-4-benzyl-2,5-dioxopentyl]carbamoyl]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid?

The InChIKey is AZRZSYXXBLOXMW-JEBZBWFWSA-N. The full InChI is InChI=1S/C74H95N23O20/c1-39-64(105)88-52(67(108)82-33-51(100)24-44(22-41-10-4-3-5-11-41)65(106)89-53(73(115)116)13-6-8-20-79-60(104)36-117-76)12-7-9-21-97-34-49(95-96-97)28-54(87-59(103)19-16-43(72(113)114)25-57(101)42-14-17-46(18-15-42)80-31-50-32-81-63-62(86-50)71(112)94-74(75)93-63)68(109)90-55(27-48-30-78-38-84-48)69(110)91-56(35-98)58(102)26-45(23-47-29-77-37-83-47)66(107)92-61(40(2)99)70(111)85-39/h3-5,10-11,14-15,17-18,29-30,32,34,37-40,43-45,52-56,61,80,98-99H,6-9,12-13,16,19-28,31,33,35-36,76H2,1-2H3,(H,77,83)(H,78,84)(H,79,104)(H,82,108)(H,85,111)(H,87,103)(H,88,105)(H,89,106)(H,90,109)(H,91,110)(H,92,107)(H,113,114)(H,115,116)(H3,75,81,93,94,112)/t39-,40+,43-,44-,45+,52+,53+,54+,55-,56-,61-/m1/s1.

What are the key properties of (2R)-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-[[(6S,9R,12R,15S,18R,21R,24S)-6-[[(4R)-5-[[(1S)-5-[(2-aminooxyacetyl)amino]-1-carboxypentyl]amino]-4-benzyl-2,5-dioxopentyl]carbamoyl]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid?

Where does this data come from?

All data for (2R)-2-[2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoethyl]-5-[[(6S,9R,12R,15S,18R,21R,24S)-6-[[(4R)-5-[[(1S)-5-[(2-aminooxyacetyl)amino]-1-carboxypentyl]amino]-4-benzyl-2,5-dioxopentyl]carbamoyl]-12-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-15,21-bis(1H-imidazol-5-ylmethyl)-9-methyl-8,11,14,17,20,23-hexaoxo-1,7,10,13,19,22,27,28-octazabicyclo[24.2.1]nonacosa-26(29),27-dien-24-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 164954574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).