(3S)-3-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-4-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid

C62H74N12O28 — CID 142578993

IUPAC(3S)-3-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-4-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)Nc1ccc(C(=O)Oc2ccc(COC(=O)N(CC(=O)O)[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCCOCCOCCOCCOCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)N(CC(=O)O)C(=O)OCc3ccc(OC(=O)c4ccc(N/C(N)=N/[H])cc4)cc3)cc2)cc1
InChIInChI=1S/C62H74N12O28/c63-59(64)69-39-9-5-37(6-10-39)57(91)101-41-13-1-35(2-14-41)33-99-61(93)73(31-51(83)84)45(29-49(79)80)55(89)71-43(27-47(75)76)53(87)67-17-19-95-21-23-97-25-26-98-24-22-96-20-18-68-54(88)44(28-48(77)78)72-56(90)46(30-50(81)82)74(32-52(85)86)62(94)100-34-36-3-15-42(16-4-36)102-58(92)38-7-11-40(12-8-38)70-60(65)66/h1-16,43-46H,17-34H2,(H,67,87)(H,68,88)(H,71,89)(H,72,90)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H4,63,64,69)(H4,65,66,70)/t43-,44-,45-,46-/m0/s1
InChIKeyUYIXYDREZVIFGB-AXYJRABVSA-N
MW1435.33 g/mol
LogP-0.61
Rot. Bonds45

About (3S)-3-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-4-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-4-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid (PubChem CID 142578993) has the molecular formula C62H74N12O28 and a molecular weight of 1435.33 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-4-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-4-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
PubChem CID142578993
Molecular FormulaC62H74N12O28
Molecular Weight1435.33 g/mol
Exact Mass1434.47
IUPAC Name(3S)-3-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-4-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)Nc1ccc(C(=O)Oc2ccc(COC(=O)N(CC(=O)O)[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCCOCCOCCOCCOCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)N(CC(=O)O)C(=O)OCc3ccc(OC(=O)c4ccc(N/C(N)=N/[H])cc4)cc3)cc2)cc1
InChIInChI=1S/C62H74N12O28/c63-59(64)69-39-9-5-37(6-10-39)57(91)101-41-13-1-35(2-14-41)33-99-61(93)73(31-51(83)84)45(29-49(79)80)55(89)71-43(27-47(75)76)53(87)67-17-19-95-21-23-97-25-26-98-24-22-96-20-18-68-54(88)44(28-48(77)78)72-56(90)46(30-50(81)82)74(32-52(85)86)62(94)100-34-36-3-15-42(16-4-36)102-58(92)38-7-11-40(12-8-38)70-60(65)66/h1-16,43-46H,17-34H2,(H,67,87)(H,68,88)(H,71,89)(H,72,90)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H4,63,64,69)(H4,65,66,70)/t43-,44-,45-,46-/m0/s1
InChIKeyUYIXYDREZVIFGB-AXYJRABVSA-N
XLogP-0.61
TPSA612.60 Ų
H-Bond Donors16
H-Bond Acceptors24
Rotatable Bonds45
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001435.33
LogP ≤ 5-0.61
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3S)-3-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-4-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-[[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(3-carboxyphenyl)methyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-carboxy-1-oxopropan-2-yl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 155093766
4-[12-[[3-carboxy-2-[[3-carboxy-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]propanoyl]amino]propanoyl]amino]dodecylamino]-3-[[3-carboxy-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid
CID 155093392
(3S)-4-[12-[[3-carboxy-2-[[(2S)-3-carboxy-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]propanoyl]amino]propanoyl]amino]dodecylamino]-3-[[(2S)-3-carboxy-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]propanoyl]amino]-4-oxobutanoic acid
CID 148764169
(2S)-2-[[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[(1S)-1,2-dicarboxyethyl]amino]acetyl]amino]butanedioic acid
CID 142579022
4-(carboxymethylamino)-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]-4-oxobutanoic acid
CID 155107269
(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[[3-(2-methylpropanoyl)phenyl]methyl]amino]butanedioic acid
CID 155259544
6-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylcarbamoylamino]-2-[[2-methyl-6-(methylamino)hexanoyl]amino]hexanoic acid
CID 159498051
methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate
CID 18928600
(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]propanoylamino]-4-oxo-4-[[(2S)-1-oxo-1-[2-[2-[2-[2-(2-oxo-2-prop-1-en-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-phenylpropan-2-yl]amino]butanoic acid
CID 89159997
(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate
CID 13176887
(6-carbamimidoylnaphthalen-2-yl) 4-[2-[[(2R,5S)-9-amino-2-(4-aminobutyl)-5-[[(2R)-6-amino-2-(2-oxo-2-phenylmethoxyethyl)hexanoyl]amino]-4-oxononanoyl]amino]ethoxy]benzoate
CID 159886087
3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]butanoic acid
CID 155107274

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-4-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-4-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid (CID 142578993) is (3S)-3-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-4-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-4-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-4-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid is [H]/N=C(\N)Nc1ccc(C(=O)Oc2ccc(COC(=O)N(CC(=O)O)[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCCOCCOCCOCCOCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)N(CC(=O)O)C(=O)OCc3ccc(OC(=O)c4ccc(N/C(N)=N/[H])cc4)cc3)cc2)cc1.
What is the InChIKey of (3S)-3-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-4-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?
The InChIKey is UYIXYDREZVIFGB-AXYJRABVSA-N. The full InChI is InChI=1S/C62H74N12O28/c63-59(64)69-39-9-5-37(6-10-39)57(91)101-41-13-1-35(2-14-41)33-99-61(93)73(31-51(83)84)45(29-49(79)80)55(89)71-43(27-47(75)76)53(87)67-17-19-95-21-23-97-25-26-98-24-22-96-20-18-68-54(88)44(28-48(77)78)72-56(90)46(30-50(81)82)74(32-52(85)86)62(94)100-34-36-3-15-42(16-4-36)102-58(92)38-7-11-40(12-8-38)70-60(65)66/h1-16,43-46H,17-34H2,(H,67,87)(H,68,88)(H,71,89)(H,72,90)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H4,63,64,69)(H4,65,66,70)/t43-,44-,45-,46-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-4-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-4-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid has a molecular weight of 1435.33 g/mol, XLogP of -0.61, 45 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-4-[2-[2-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-(carboxymethyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 142578993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).