4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid

C55H74N12O9 — CID 129092786

IUPAC4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)OCc5ccc(NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc6ccccc6)NC(=O)CCNC(=O)C(C)CC(=O)O)cc5)CC4)cc3OC)c12
InChIInChI=1S/C55H74N12O9/c1-4-5-11-24-58-50-49-43(63-54(57)64-50)22-26-67(49)35-41-18-15-40(33-46(41)75-3)34-65-27-29-66(30-28-65)55(74)76-36-39-16-19-42(20-17-39)60-52(72)44(14-9-10-23-56)62-53(73)45(32-38-12-7-6-8-13-38)61-47(68)21-25-59-51(71)37(2)31-48(69)70/h6-8,12-13,15-20,22,26,33,37,44-45H,4-5,9-11,14,21,23-25,27-32,34-36,56H2,1-3H3,(H,59,71)(H,60,72)(H,61,68)(H,62,73)(H,69,70)(H3,57,58,63,64)/t37?,44-,45+/m1/s1
InChIKeyJPMDGJNBSXSTJG-HWWFDDEESA-N
MW1047.27 g/mol
LogP5.02
Rot. Bonds29

About 4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid

4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid (PubChem CID 129092786) has the molecular formula C55H74N12O9 and a molecular weight of 1047.27 g/mol. Its IUPAC name is 4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid
PubChem CID129092786
Molecular FormulaC55H74N12O9
Molecular Weight1047.27 g/mol
Exact Mass1046.57
IUPAC Name4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)OCc5ccc(NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc6ccccc6)NC(=O)CCNC(=O)C(C)CC(=O)O)cc5)CC4)cc3OC)c12
InChIInChI=1S/C55H74N12O9/c1-4-5-11-24-58-50-49-43(63-54(57)64-50)22-26-67(49)35-41-18-15-40(33-46(41)75-3)34-65-27-29-66(30-28-65)55(74)76-36-39-16-19-42(20-17-39)60-52(72)44(14-9-10-23-56)62-53(73)45(32-38-12-7-6-8-13-38)61-47(68)21-25-59-51(71)37(2)31-48(69)70/h6-8,12-13,15-20,22,26,33,37,44-45H,4-5,9-11,14,21,23-25,27-32,34-36,56H2,1-3H3,(H,59,71)(H,60,72)(H,61,68)(H,62,73)(H,69,70)(H3,57,58,63,64)/t37?,44-,45+/m1/s1
InChIKeyJPMDGJNBSXSTJG-HWWFDDEESA-N
XLogP5.02
TPSA290.49 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001047.27
LogP ≤ 55.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10087188, Example 172
CID 121455794
trans-4-(8-amino-1-(3-(benzyloxy)phenyl)imidazo[1,5-a]pyrazin-3-yl)-N-methylcyclohexanecarboxamide
CID 11408442
US10087188, Example 108
CID 121455546
US10087188, Example 66
CID 121455590
US10087188, Example 122
CID 121455732
US10087188, Example 149
CID 121455803
US10087188, Example 131
CID 121455883
US10087188, Example 171
CID 121455893
US10214546, Example 33
CID 121464748
US10214546, Example 34
CID 121464749
trans-4-(8-Amino-1-(3-(benzyloxy)phenyl)imidazo[1,5-a]pyrazin-3-yl)cyclohexyl)(piperidin-1-yl)methanone
CID 44438924
trans-4-(8-amino-1-(3-(benzyloxy)phenyl)imidazo[1,5-a]pyrazin-3-yl)-N-phenylcyclohexanecarboxamide
CID 44438925

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid (CID 129092786) is 4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)OCc5ccc(NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc6ccccc6)NC(=O)CCNC(=O)C(C)CC(=O)O)cc5)CC4)cc3OC)c12.
What is the InChIKey of 4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid?
The InChIKey is JPMDGJNBSXSTJG-HWWFDDEESA-N. The full InChI is InChI=1S/C55H74N12O9/c1-4-5-11-24-58-50-49-43(63-54(57)64-50)22-26-67(49)35-41-18-15-40(33-46(41)75-3)34-65-27-29-66(30-28-65)55(74)76-36-39-16-19-42(20-17-39)60-52(72)44(14-9-10-23-56)62-53(73)45(32-38-12-7-6-8-13-38)61-47(68)21-25-59-51(71)37(2)31-48(69)70/h6-8,12-13,15-20,22,26,33,37,44-45H,4-5,9-11,14,21,23-25,27-32,34-36,56H2,1-3H3,(H,59,71)(H,60,72)(H,61,68)(H,62,73)(H,69,70)(H3,57,58,63,64)/t37?,44-,45+/m1/s1.
What are the key properties of 4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid?
4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid has a molecular weight of 1047.27 g/mol, XLogP of 5.02, 29 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 129092786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).