5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid

C34H42N8O11S2 — CID 158453715

IUPAC5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid

SMILESCCSSCC(CC(=O)C(CC(=O)O)NC(=O)C(N)CNC(=O)CCC(CC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O

InChIInChI=1S/C34H42N8O11S2/c1-2-54-55-16-20(33(52)53)12-25(44)23(13-27(46)47)40-30(48)22(35)15-37-26(45)10-8-19(32(50)51)11-24(43)18-6-3-17(4-7-18)5-9-21-14-38-29-28(39-21)31(49)42-34(36)41-29/h3-4,6-7,14,19-20,22-23H,2,5,8-13,15-16,35H2,1H3,(H,37,45)(H,40,48)(H,46,47)(H,50,51)(H,52,53)(H3,36,38,41,42,49)

InChIKeyVWVHYHYXKXZMPE-UHFFFAOYSA-N

MW802.89 g/mol

LogP0.60

Rot. Bonds24

About 5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid

5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid (PubChem CID 158453715) has the molecular formula C34H42N8O11S2 and a molecular weight of 802.89 g/mol. Its IUPAC name is 5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid.

Molecular Properties

Compound Name	5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid
PubChem CID	158453715
Molecular Formula	C34H42N8O11S2
Molecular Weight	802.89 g/mol
Exact Mass	802.24
IUPAC Name	5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid
SMILES	CCSSCC(CC(=O)C(CC(=O)O)NC(=O)C(N)CNC(=O)CCC(CC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O
InChI	InChI=1S/C34H42N8O11S2/c1-2-54-55-16-20(33(52)53)12-25(44)23(13-27(46)47)40-30(48)22(35)15-37-26(45)10-8-19(32(50)51)11-24(43)18-6-3-17(4-7-18)5-9-21-14-38-29-28(39-21)31(49)42-34(36)41-29/h3-4,6-7,14,19-20,22-23H,2,5,8-13,15-16,35H2,1H3,(H,37,45)(H,40,48)(H,46,47)(H,50,51)(H,52,53)(H3,36,38,41,42,49)
InChIKey	VWVHYHYXKXZMPE-UHFFFAOYSA-N
XLogP	0.60
TPSA	327.81 Å²
H-Bond Donors	8
H-Bond Acceptors	15
Rotatable Bonds	24
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.89
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid?

The IUPAC name of 5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid (CID 158453715) is 5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid.

What is the SMILES notation for 5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid?

The canonical SMILES for 5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid is CCSSCC(CC(=O)C(CC(=O)O)NC(=O)C(N)CNC(=O)CCC(CC(=O)c1ccc(CCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)O.

What is the InChIKey of 5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid?

The InChIKey is VWVHYHYXKXZMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N8O11S2/c1-2-54-55-16-20(33(52)53)12-25(44)23(13-27(46)47)40-30(48)22(35)15-37-26(45)10-8-19(32(50)51)11-24(43)18-6-3-17(4-7-18)5-9-21-14-38-29-28(39-21)31(49)42-34(36)41-29/h3-4,6-7,14,19-20,22-23H,2,5,8-13,15-16,35H2,1H3,(H,37,45)(H,40,48)(H,46,47)(H,50,51)(H,52,53)(H3,36,38,41,42,49).

What are the key properties of 5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid?

5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid has a molecular weight of 802.89 g/mol, XLogP of 0.60, 24 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-amino-3-[[6-[4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethyl]phenyl]-4-carboxy-6-oxohexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid is sourced from PubChem (CID 158453715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).