(2S)-2-[[4-[[3-[[[4,6-bis[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid

C50H50N12O8 — CID 53391728

IUPAC(2S)-2-[[4-[[3-[[[4,6-bis[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)Nc1nc(NCc2cccc(CNc3nc(N[C@@H](Cc4ccccc4)C(=O)O)nc(N[C@@H](Cc4ccccc4)C(=O)O)n3)c2)nc(N[C@@H](Cc2ccccc2)C(=O)O)n1
InChIInChI=1S/C50H50N12O8/c63-41(64)37(25-31-14-5-1-6-15-31)53-47-57-45(58-48(61-47)54-38(42(65)66)26-32-16-7-2-8-17-32)51-29-35-22-13-23-36(24-35)30-52-46-59-49(55-39(43(67)68)27-33-18-9-3-10-19-33)62-50(60-46)56-40(44(69)70)28-34-20-11-4-12-21-34/h1-24,37-40H,25-30H2,(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H3,51,53,54,57,58,61)(H3,52,55,56,59,60,62)/t37-,38-,39-,40-/m0/s1
InChIKeyMQPWCSWOIYOFKT-YKKXUYLKSA-N
MW947.03 g/mol
LogP5.71
Rot. Bonds26

About (2S)-2-[[4-[[3-[[[4,6-bis[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid

(2S)-2-[[4-[[3-[[[4,6-bis[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid (PubChem CID 53391728) has the molecular formula C50H50N12O8 and a molecular weight of 947.03 g/mol. Its IUPAC name is (2S)-2-[[4-[[3-[[[4,6-bis[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[3-[[[4,6-bis[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
PubChem CID53391728
Molecular FormulaC50H50N12O8
Molecular Weight947.03 g/mol
Exact Mass946.39
IUPAC Name(2S)-2-[[4-[[3-[[[4,6-bis[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)Nc1nc(NCc2cccc(CNc3nc(N[C@@H](Cc4ccccc4)C(=O)O)nc(N[C@@H](Cc4ccccc4)C(=O)O)n3)c2)nc(N[C@@H](Cc2ccccc2)C(=O)O)n1
InChIInChI=1S/C50H50N12O8/c63-41(64)37(25-31-14-5-1-6-15-31)53-47-57-45(58-48(61-47)54-38(42(65)66)26-32-16-7-2-8-17-32)51-29-35-22-13-23-36(24-35)30-52-46-59-49(55-39(43(67)68)27-33-18-9-3-10-19-33)62-50(60-46)56-40(44(69)70)28-34-20-11-4-12-21-34/h1-24,37-40H,25-30H2,(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H3,51,53,54,57,58,61)(H3,52,55,56,59,60,62)/t37-,38-,39-,40-/m0/s1
InChIKeyMQPWCSWOIYOFKT-YKKXUYLKSA-N
XLogP5.71
TPSA298.72 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500947.03
LogP ≤ 55.71
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Analyze (2S)-2-[[4-[[3-[[[4,6-bis[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 90051144
(2S)-2-[[4-(2-hydroxyethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 122049495
(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-phenylpropanoic acid
CID 122049525
2-[[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]amino]-3-phenylpropanoic acid
CID 22116200
(2R)-2-(acridin-9-ylamino)-3-phenylpropanoic acid
CID 7723199
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
N-benzyl-2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-phenylpropanamide
CID 91638983
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
2-(3-bromoanilino)-3-phenylpropanoic acid
CID 54890868
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
(2S)-2-[[4-(benzylamino)-6-[ethyl(pyridin-4-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 10120693
(2S)-2-(1,3-benzothiazol-2-ylamino)-3-phenylpropanoic acid;hydrochloride
CID 86747677

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[3-[[[4,6-bis[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-[[3-[[[4,6-bis[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid (CID 53391728) is (2S)-2-[[4-[[3-[[[4,6-bis[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[3-[[[4,6-bis[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-[[3-[[[4,6-bis[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)Nc1nc(NCc2cccc(CNc3nc(N[C@@H](Cc4ccccc4)C(=O)O)nc(N[C@@H](Cc4ccccc4)C(=O)O)n3)c2)nc(N[C@@H](Cc2ccccc2)C(=O)O)n1.
What is the InChIKey of (2S)-2-[[4-[[3-[[[4,6-bis[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid?
The InChIKey is MQPWCSWOIYOFKT-YKKXUYLKSA-N. The full InChI is InChI=1S/C50H50N12O8/c63-41(64)37(25-31-14-5-1-6-15-31)53-47-57-45(58-48(61-47)54-38(42(65)66)26-32-16-7-2-8-17-32)51-29-35-22-13-23-36(24-35)30-52-46-59-49(55-39(43(67)68)27-33-18-9-3-10-19-33)62-50(60-46)56-40(44(69)70)28-34-20-11-4-12-21-34/h1-24,37-40H,25-30H2,(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H3,51,53,54,57,58,61)(H3,52,55,56,59,60,62)/t37-,38-,39-,40-/m0/s1.
What are the key properties of (2S)-2-[[4-[[3-[[[4,6-bis[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid?
(2S)-2-[[4-[[3-[[[4,6-bis[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid has a molecular weight of 947.03 g/mol, XLogP of 5.71, 26 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[3-[[[4,6-bis[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 53391728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).