(2R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid

C34H49N9O7S — CID 129073133

IUPAC(2R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid
SMILESCCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCNC(=O)C[C@@H](SC[C@H](N)C(=O)O)C(=O)O)CC4)ccc3OC)c12
InChIInChI=1S/C34H49N9O7S/c1-3-4-5-10-38-31-30-25(39-34(36)40-31)9-12-43(30)20-23-17-22(6-7-26(23)50-2)19-41-13-15-42(16-14-41)29(45)8-11-37-28(44)18-27(33(48)49)51-21-24(35)32(46)47/h6-7,9,12,17,24,27H,3-5,8,10-11,13-16,18-21,35H2,1-2H3,(H,37,44)(H,46,47)(H,48,49)(H3,36,38,39,40)/t24-,27+/m0/s1
InChIKeyDEBDCNJADLLZMC-RPLLCQBOSA-N
MW727.89 g/mol
LogP1.81
Rot. Bonds20

About (2R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid

(2R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid (PubChem CID 129073133) has the molecular formula C34H49N9O7S and a molecular weight of 727.89 g/mol. Its IUPAC name is (2R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid
PubChem CID129073133
Molecular FormulaC34H49N9O7S
Molecular Weight727.89 g/mol
Exact Mass727.35
IUPAC Name(2R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid
SMILESCCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCNC(=O)C[C@@H](SC[C@H](N)C(=O)O)C(=O)O)CC4)ccc3OC)c12
InChIInChI=1S/C34H49N9O7S/c1-3-4-5-10-38-31-30-25(39-34(36)40-31)9-12-43(30)20-23-17-22(6-7-26(23)50-2)19-41-13-15-42(16-14-41)29(45)8-11-37-28(44)18-27(33(48)49)51-21-24(35)32(46)47/h6-7,9,12,17,24,27H,3-5,8,10-11,13-16,18-21,35H2,1-2H3,(H,37,44)(H,46,47)(H,48,49)(H3,36,38,39,40)/t24-,27+/m0/s1
InChIKeyDEBDCNJADLLZMC-RPLLCQBOSA-N
XLogP1.81
TPSA231.26 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.89
LogP ≤ 51.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid (CID 129073133) is (2R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid is CCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCNC(=O)C[C@@H](SC[C@H](N)C(=O)O)C(=O)O)CC4)ccc3OC)c12.
What is the InChIKey of (2R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid?
The InChIKey is DEBDCNJADLLZMC-RPLLCQBOSA-N. The full InChI is InChI=1S/C34H49N9O7S/c1-3-4-5-10-38-31-30-25(39-34(36)40-31)9-12-43(30)20-23-17-22(6-7-26(23)50-2)19-41-13-15-42(16-14-41)29(45)8-11-37-28(44)18-27(33(48)49)51-21-24(35)32(46)47/h6-7,9,12,17,24,27H,3-5,8,10-11,13-16,18-21,35H2,1-2H3,(H,37,44)(H,46,47)(H,48,49)(H3,36,38,39,40)/t24-,27+/m0/s1.
What are the key properties of (2R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid?
(2R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid has a molecular weight of 727.89 g/mol, XLogP of 1.81, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 129073133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).