(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

C60H74N12O20 — CID 148764169

IUPAC(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
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(COC(=O)N[C@@H](CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NCCCCCCCCCCCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCc3ccc(OC(=O)c4ccc(N=C(N)N)cc4)cc3)cc2)cc1
InChIInChI=1S/C60H74N12O20/c61-57(62)67-39-19-15-37(16-20-39)55(85)91-41-23-11-35(12-24-41)33-89-59(87)71-45(31-49(77)78)53(83)69-43(29-47(73)74)51(81)65-27-9-7-5-3-1-2-4-6-8-10-28-66-52(82)44(30-48(75)76)70-54(84)46(32-50(79)80)72-60(88)90-34-36-13-25-42(26-14-36)92-56(86)38-17-21-40(22-18-38)68-58(63)64/h11-26,43-46H,1-10,27-34H2,(H,65,81)(H,66,82)(H,69,83)(H,70,84)(H,71,87)(H,72,88)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H4,61,62,67)(H4,63,64,68)/t43-,44?,45-,46-/m0/s1
InChIKeyOHDHYPGNYIWTQG-ZFMNSBBUSA-N
MW1283.32 g/mol
LogP2.83
Rot. Bonds39

About (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

(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 (PubChem CID 148764169) has the molecular formula C60H74N12O20 and a molecular weight of 1283.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID148764169
Molecular FormulaC60H74N12O20
Molecular Weight1283.32 g/mol
Exact Mass1282.51
IUPAC Name(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
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(COC(=O)N[C@@H](CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NCCCCCCCCCCCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCc3ccc(OC(=O)c4ccc(N=C(N)N)cc4)cc3)cc2)cc1
InChIInChI=1S/C60H74N12O20/c61-57(62)67-39-19-15-37(16-20-39)55(85)91-41-23-11-35(12-24-41)33-89-59(87)71-45(31-49(77)78)53(83)69-43(29-47(73)74)51(81)65-27-9-7-5-3-1-2-4-6-8-10-28-66-52(82)44(30-48(75)76)70-54(84)46(32-50(79)80)72-60(88)90-34-36-13-25-42(26-14-36)92-56(86)38-17-21-40(22-18-38)68-58(63)64/h11-26,43-46H,1-10,27-34H2,(H,65,81)(H,66,82)(H,69,83)(H,70,84)(H,71,87)(H,72,88)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H4,61,62,67)(H4,63,64,68)/t43-,44?,45-,46-/m0/s1
InChIKeyOHDHYPGNYIWTQG-ZFMNSBBUSA-N
XLogP2.83
TPSA523.66 Ų
H-Bond Donors14
H-Bond Acceptors18
Rotatable Bonds39
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001283.32
LogP ≤ 52.83
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1018

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)-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 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

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
4-(carboxymethylamino)-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]-4-oxobutanoic acid
CID 155107269
3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]butanoic acid
CID 155107274
6-[[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylamino]sulfanylamino]hexanoic acid
CID 155107276
(2S)-2-[[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[(1S)-1,2-dicarboxyethyl]amino]acetyl]amino]butanedioic acid
CID 142579022
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]butanedioic acid
CID 155093641
[4-[2-[2-(hexylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555151
[4-[2-[1-(butylamino)-1-oxobutan-2-yl]oxy-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 57308884
(3S)-3-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]heptanoic acid
CID 144554282
(3S)-4-[[(2S)-3-carboxy-1-oxo-1-(propylamino)propan-2-yl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 102226946
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(N)=Nc1ccc(C(=O)Oc2ccc(COC(=O)N[C@@H](CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NCCCCCCCCCCCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCc3ccc(OC(=O)c4ccc(N=C(N)N)cc4)cc3)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is OHDHYPGNYIWTQG-ZFMNSBBUSA-N. The full InChI is InChI=1S/C60H74N12O20/c61-57(62)67-39-19-15-37(16-20-39)55(85)91-41-23-11-35(12-24-41)33-89-59(87)71-45(31-49(77)78)53(83)69-43(29-47(73)74)51(81)65-27-9-7-5-3-1-2-4-6-8-10-28-66-52(82)44(30-48(75)76)70-54(84)46(32-50(79)80)72-60(88)90-34-36-13-25-42(26-14-36)92-56(86)38-17-21-40(22-18-38)68-58(63)64/h11-26,43-46H,1-10,27-34H2,(H,65,81)(H,66,82)(H,69,83)(H,70,84)(H,71,87)(H,72,88)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H4,61,62,67)(H4,63,64,68)/t43-,44?,45-,46-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1283.32 g/mol, XLogP of 2.83, 39 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 148764169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).