(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxypropan-2-ylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid

C27H36N6O7 — CID 12000684

IUPAC(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxypropan-2-ylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NC(C)COC)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H36N6O7/c1-4-40-27(38)33-14-12-32(13-15-33)26(37)20(10-11-23(34)35)30-25(36)21-16-22(28-18(2)17-39-3)31-24(29-21)19-8-6-5-7-9-19/h5-9,16,18,20H,4,10-15,17H2,1-3H3,(H,30,36)(H,34,35)(H,28,29,31)/t18?,20-/m0/s1
InChIKeyACCCHGARBWTJMA-IJHRGXPZSA-N
MW556.62 g/mol
LogP1.85
Rot. Bonds12

About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxypropan-2-ylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxypropan-2-ylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 12000684) has the molecular formula C27H36N6O7 and a molecular weight of 556.62 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxypropan-2-ylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxypropan-2-ylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
PubChem CID12000684
Molecular FormulaC27H36N6O7
Molecular Weight556.62 g/mol
Exact Mass556.26
IUPAC Name(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxypropan-2-ylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NC(C)COC)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H36N6O7/c1-4-40-27(38)33-14-12-32(13-15-33)26(37)20(10-11-23(34)35)30-25(36)21-16-22(28-18(2)17-39-3)31-24(29-21)19-8-6-5-7-9-19/h5-9,16,18,20H,4,10-15,17H2,1-3H3,(H,30,36)(H,34,35)(H,28,29,31)/t18?,20-/m0/s1
InChIKeyACCCHGARBWTJMA-IJHRGXPZSA-N
XLogP1.85
TPSA163.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

7-Hydroxymethotrexate
CID 5484402
(2s)-2-[(4-{[(2,4-Diamino-7,8-dihydropteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid
CID 444396
Tetrahydromethotrexate
CID 101190
[(3S)-4-(4-butoxycarbonylpiperazin-1-yl)-3-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-4-oxobutyl]phosphonic acid
CID 59534135
Selatogrel
CID 59534142
4-[2-(2,4-Diamino-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl-L-glutamic acid (17a)
CID 118987406
4-[2-(2,4-Diamino-5-formyl-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl)ethyl]benzoyl-L-glutamic acid (19a)
CID 118987407
(2S)-2-[[4-[(2,4-diamino-8-methyl-7H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 12198792
(2S)-2-[[4-[(2,4-diamino-8-ethyl-7H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 12376175
(2S)-2-[[4-[(2,4-diamino-8-hexyl-7H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 12376179
(2S)-2-[[4-[(2,4-diamino-8-benzyl-7H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 12376183
2-{4-[(2,4-Diamino-7-methyl-pyrido[2,3-d]pyrimidin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid
CID 14077668

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxypropan-2-ylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxypropan-2-ylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid (CID 12000684) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxypropan-2-ylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxypropan-2-ylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxypropan-2-ylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NC(C)COC)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxypropan-2-ylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is ACCCHGARBWTJMA-IJHRGXPZSA-N. The full InChI is InChI=1S/C27H36N6O7/c1-4-40-27(38)33-14-12-32(13-15-33)26(37)20(10-11-23(34)35)30-25(36)21-16-22(28-18(2)17-39-3)31-24(29-21)19-8-6-5-7-9-19/h5-9,16,18,20H,4,10-15,17H2,1-3H3,(H,30,36)(H,34,35)(H,28,29,31)/t18?,20-/m0/s1.
What are the key properties of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxypropan-2-ylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid?
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxypropan-2-ylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 556.62 g/mol, XLogP of 1.85, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(1-methoxypropan-2-ylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 12000684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).