(2S)-3-(4-aminophenyl)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[2-[(1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnoline-3-carbonyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propanoic acid

C37H47N9O14 — CID 59906119

IUPAC(2S)-3-(4-aminophenyl)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[2-[(1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnoline-3-carbonyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propanoic acid
SMILESCCn1nc(C(=O)NCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)O)CC(=O)O)CC(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIInChI=1S/C37H47N9O14/c1-2-46-26-15-28-27(59-21-60-28)14-24(26)35(55)34(42-46)36(56)40-8-7-39-29(47)16-44(19-32(51)52)11-9-43(18-31(49)50)10-12-45(20-33(53)54)17-30(48)41-25(37(57)58)13-22-3-5-23(38)6-4-22/h3-6,14-15,25H,2,7-13,16-21,38H2,1H3,(H,39,47)(H,40,56)(H,41,48)(H,49,50)(H,51,52)(H,53,54)(H,57,58)/t25-/m0/s1
InChIKeyYYBHYYGVIKJQNE-VWLOTQADSA-N
MW841.83 g/mol
LogP-2.45
Rot. Bonds25

About (2S)-3-(4-aminophenyl)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[2-[(1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnoline-3-carbonyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propanoic acid

(2S)-3-(4-aminophenyl)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[2-[(1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnoline-3-carbonyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propanoic acid (PubChem CID 59906119) has the molecular formula C37H47N9O14 and a molecular weight of 841.83 g/mol. Its IUPAC name is (2S)-3-(4-aminophenyl)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[2-[(1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnoline-3-carbonyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-aminophenyl)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[2-[(1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnoline-3-carbonyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propanoic acid
PubChem CID59906119
Molecular FormulaC37H47N9O14
Molecular Weight841.83 g/mol
Exact Mass841.32
IUPAC Name(2S)-3-(4-aminophenyl)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[2-[(1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnoline-3-carbonyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propanoic acid
SMILESCCn1nc(C(=O)NCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)O)CC(=O)O)CC(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIInChI=1S/C37H47N9O14/c1-2-46-26-15-28-27(59-21-60-28)14-24(26)35(55)34(42-46)36(56)40-8-7-39-29(47)16-44(19-32(51)52)11-9-43(18-31(49)50)10-12-45(20-33(53)54)17-30(48)41-25(37(57)58)13-22-3-5-23(38)6-4-22/h3-6,14-15,25H,2,7-13,16-21,38H2,1H3,(H,39,47)(H,40,56)(H,41,48)(H,49,50)(H,51,52)(H,53,54)(H,57,58)/t25-/m0/s1
InChIKeyYYBHYYGVIKJQNE-VWLOTQADSA-N
XLogP-2.45
TPSA325.59 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.83
LogP ≤ 5-2.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2S)-3-(4-aminophenyl)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[2-[(1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnoline-3-carbonyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 99676698
methyl (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-phenylpropanoate
CID 56698811
4-oxo-1-propan-2-yl-N-(2-sulfanylethyl)-[1,3]dioxolo[4,5-g]cinnoline-3-carboxamide
CID 20505050
1-ethyl-3-(hydroxymethyl)-[1,3]dioxolo[4,5-g]cinnolin-4-one
CID 90992924
5-ethyl-N-[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
CID 51523205
2-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl-[2-[carboxymethyl-[2-[2-(methylamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 163523537
3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13232594
3-(4-aminophenyl)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid
CID 14581799
3-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoic acid
CID 8022644
2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid
CID 62905415
N-(1,3-benzodioxol-5-ylmethyl)-2-[ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]acetamide
CID 8906099
N-(2-aminoethyl)-2-(4-aminophenyl)acetamide
CID 55032139

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-aminophenyl)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[2-[(1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnoline-3-carbonyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-aminophenyl)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[2-[(1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnoline-3-carbonyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propanoic acid (CID 59906119) is (2S)-3-(4-aminophenyl)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[2-[(1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnoline-3-carbonyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-aminophenyl)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[2-[(1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnoline-3-carbonyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-aminophenyl)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[2-[(1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnoline-3-carbonyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propanoic acid is CCn1nc(C(=O)NCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)N[C@@H](Cc2ccc(N)cc2)C(=O)O)CC(=O)O)CC(=O)O)c(=O)c2cc3c(cc21)OCO3.
What is the InChIKey of (2S)-3-(4-aminophenyl)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[2-[(1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnoline-3-carbonyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propanoic acid?
The InChIKey is YYBHYYGVIKJQNE-VWLOTQADSA-N. The full InChI is InChI=1S/C37H47N9O14/c1-2-46-26-15-28-27(59-21-60-28)14-24(26)35(55)34(42-46)36(56)40-8-7-39-29(47)16-44(19-32(51)52)11-9-43(18-31(49)50)10-12-45(20-33(53)54)17-30(48)41-25(37(57)58)13-22-3-5-23(38)6-4-22/h3-6,14-15,25H,2,7-13,16-21,38H2,1H3,(H,39,47)(H,40,56)(H,41,48)(H,49,50)(H,51,52)(H,53,54)(H,57,58)/t25-/m0/s1.
What are the key properties of (2S)-3-(4-aminophenyl)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[2-[(1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnoline-3-carbonyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propanoic acid?
(2S)-3-(4-aminophenyl)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[2-[(1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnoline-3-carbonyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propanoic acid has a molecular weight of 841.83 g/mol, XLogP of -2.45, 25 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-aminophenyl)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[2-[(1-ethyl-4-oxo-[1,3]dioxolo[4,5-g]cinnoline-3-carbonyl)amino]ethylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 59906119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).