(2S)-5-[amino-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-nitrosohexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,6-tetrahydroxy-5-nitrosohexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

C65H97N19O34S — CID 136931511

About (2S)-5-[amino-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-nitrosohexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,6-tetrahydroxy-5-nitrosohexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

(2S)-5-[amino-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-nitrosohexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,6-tetrahydroxy-5-nitrosohexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 136931511) has the molecular formula C65H97N19O34S and a molecular weight of 1720.66 g/mol. Its IUPAC name is (2S)-5-[amino-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-nitrosohexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,6-tetrahydroxy-5-nitrosohexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[amino-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-nitrosohexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,6-tetrahydroxy-5-nitrosohexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 136931511
• Molecular Formula: C65H97N19O34S
• Molecular Weight: 1720.66 g/mol
• Exact Mass: 1719.62
• IUPAC Name: (2S)-5-[amino-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-nitrosohexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,6-tetrahydroxy-5-nitrosohexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)N(N)[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CN=O)C(=O)N[C@@H](CS)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C65H97N19O34S/c66-65-81-55-48(62(112)82-65)74-28(18-72-55)17-68-27-3-1-26(2-4-27)56(106)79-33(63(113)114)7-14-45(95)84(67)36(10-13-44(94)71-21-39(89)52(103)54(105)41(91)24-86)61(111)78-32(9-16-47(98)99)59(109)75-29(5-11-42(92)69-19-37(87)50(101)49(100)34(23-85)83-118)57(107)77-31(8-15-46(96)97)58(108)76-30(60(110)80-35(25-119)64(115)116)6-12-43(93)70-20-38(88)51(102)53(104)40(90)22-73-117/h1-4,18,29-41,49-54,68,85-91,100-105,119H,5-17,19-25,67H2,(H,69,92)(H,70,93)(H,71,94)(H,75,109)(H,76,108)(H,77,107)(H,78,111)(H,79,106)(H,80,110)(H,96,97)(H,98,99)(H,113,114)(H,115,116)(H3,66,72,81,82,112)/t29-,30-,31-,32-,33-,34+,35-,36-,37-,38-,39-,40+,41+,49+,50+,51+,52+,53+,54+/m0/s1
• InChIKey: OBMBXOBYFAZIKL-MRCXABMISA-N
• XLogP: -13.35
• TPSA: 888.86 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 39
• Rotatable Bonds: 57
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1720.66
LogP ≤ 5	-13.35
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[amino-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-nitrosohexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,6-tetrahydroxy-5-nitrosohexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[amino-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-nitrosohexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,6-tetrahydroxy-5-nitrosohexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 136931511) is (2S)-5-[amino-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-nitrosohexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,6-tetrahydroxy-5-nitrosohexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[amino-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-nitrosohexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,6-tetrahydroxy-5-nitrosohexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[amino-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-nitrosohexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,6-tetrahydroxy-5-nitrosohexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)N(N)[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CN=O)C(=O)N[C@@H](CS)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of (2S)-5-[amino-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-nitrosohexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,6-tetrahydroxy-5-nitrosohexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The InChIKey is OBMBXOBYFAZIKL-MRCXABMISA-N. The full InChI is InChI=1S/C65H97N19O34S/c66-65-81-55-48(62(112)82-65)74-28(18-72-55)17-68-27-3-1-26(2-4-27)56(106)79-33(63(113)114)7-14-45(95)84(67)36(10-13-44(94)71-21-39(89)52(103)54(105)41(91)24-86)61(111)78-32(9-16-47(98)99)59(109)75-29(5-11-42(92)69-19-37(87)50(101)49(100)34(23-85)83-118)57(107)77-31(8-15-46(96)97)58(108)76-30(60(110)80-35(25-119)64(115)116)6-12-43(93)70-20-38(88)51(102)53(104)40(90)22-73-117/h1-4,18,29-41,49-54,68,85-91,100-105,119H,5-17,19-25,67H2,(H,69,92)(H,70,93)(H,71,94)(H,75,109)(H,76,108)(H,77,107)(H,78,111)(H,79,106)(H,80,110)(H,96,97)(H,98,99)(H,113,114)(H,115,116)(H3,66,72,81,82,112)/t29-,30-,31-,32-,33-,34+,35-,36-,37-,38-,39-,40+,41+,49+,50+,51+,52+,53+,54+/m0/s1.

What are the key properties of (2S)-5-[amino-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-nitrosohexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,6-tetrahydroxy-5-nitrosohexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

(2S)-5-[amino-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-nitrosohexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,6-tetrahydroxy-5-nitrosohexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 1720.66 g/mol, XLogP of -13.35, 57 rotatable bonds, 31 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[amino-[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-nitrosohexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,6-tetrahydroxy-5-nitrosohexyl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentan-2-yl]amino]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 136931511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).