(2S)-N-[N'-[(4S)-4-[[(2R)-2-[2-(1-adamantyl)acetyl]-1-(2-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentyl]carbamimidoyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanediamide

C56H82N12O10 — CID 57022015

IUPAC(2S)-N-[N'-[(4S)-4-[[(2R)-2-[2-(1-adamantyl)acetyl]-1-(2-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentyl]carbamimidoyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanediamide
SMILESCCOc1ccc(C[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@]2(C(=O)CC34CC5CC(CC(C5)C3)C4)CCCN2C(=O)C(N)CC)C(N)=O)C(C)C)cc1
InChIInChI=1S/C56H82N12O10/c1-5-39(57)52(76)68-21-11-19-56(68,44(69)31-55-28-35-22-36(29-55)24-37(23-35)30-55)53(77)65-41(47(60)71)14-10-20-62-54(61)67-50(74)43(27-45(59)70)64-51(75)46(32(3)4)66-49(73)42(26-33-12-8-7-9-13-33)63-48(72)40(58)25-34-15-17-38(18-16-34)78-6-2/h7-9,12-13,15-18,32,35-37,39-43,46H,5-6,10-11,14,19-31,57-58H2,1-4H3,(H2,59,70)(H2,60,71)(H,63,72)(H,64,75)(H,65,77)(H,66,73)(H3,61,62,67,74)/t35?,36?,37?,39?,40-,41-,42-,43-,46-,55?,56+/m0/s1
InChIKeyJAHNQVODGKGVRS-BNALBXLASA-N
MW1083.35 g/mol
LogP0.64
Rot. Bonds28

About (2S)-N-[N'-[(4S)-4-[[(2R)-2-[2-(1-adamantyl)acetyl]-1-(2-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentyl]carbamimidoyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanediamide

(2S)-N-[N'-[(4S)-4-[[(2R)-2-[2-(1-adamantyl)acetyl]-1-(2-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentyl]carbamimidoyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanediamide (PubChem CID 57022015) has the molecular formula C56H82N12O10 and a molecular weight of 1083.35 g/mol. Its IUPAC name is (2S)-N-[N'-[(4S)-4-[[(2R)-2-[2-(1-adamantyl)acetyl]-1-(2-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentyl]carbamimidoyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanediamide.

Molecular Properties

Compound Name(2S)-N-[N'-[(4S)-4-[[(2R)-2-[2-(1-adamantyl)acetyl]-1-(2-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentyl]carbamimidoyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanediamide
PubChem CID57022015
Molecular FormulaC56H82N12O10
Molecular Weight1083.35 g/mol
Exact Mass1082.63
IUPAC Name(2S)-N-[N'-[(4S)-4-[[(2R)-2-[2-(1-adamantyl)acetyl]-1-(2-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentyl]carbamimidoyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanediamide
SMILESCCOc1ccc(C[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@]2(C(=O)CC34CC5CC(CC(C5)C3)C4)CCCN2C(=O)C(N)CC)C(N)=O)C(C)C)cc1
InChIInChI=1S/C56H82N12O10/c1-5-39(57)52(76)68-21-11-19-56(68,44(69)31-55-28-35-22-36(29-55)24-37(23-35)30-55)53(77)65-41(47(60)71)14-10-20-62-54(61)67-50(74)43(27-45(59)70)64-51(75)46(32(3)4)66-49(73)42(26-33-12-8-7-9-13-33)63-48(72)40(58)25-34-15-17-38(18-16-34)78-6-2/h7-9,12-13,15-18,32,35-37,39-43,46H,5-6,10-11,14,19-31,57-58H2,1-4H3,(H2,59,70)(H2,60,71)(H,63,72)(H,64,75)(H,65,77)(H,66,73)(H3,61,62,67,74)/t35?,36?,37?,39?,40-,41-,42-,43-,46-,55?,56+/m0/s1
InChIKeyJAHNQVODGKGVRS-BNALBXLASA-N
XLogP0.64
TPSA368.71 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.35
LogP ≤ 50.64
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-N-[N'-[(4S)-4-[[(2R)-2-[2-(1-adamantyl)acetyl]-1-(2-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentyl]carbamimidoyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanediamide 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

(2S)-N-[N'-[(4S)-4-[[(2R)-2-[[(2R)-2-[2-(1-adamantyl)acetyl]-1-(2-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-amino-5-oxopentyl]carbamimidoyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanediamide
CID 57011774
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-(1-adamantyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]butanediamide
CID 14730727
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-(1-adamantyl)acetyl]amino]-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-[(3R,8R,11S,14S)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-2,10,13-trioxo-5,6-dithia-1,9,12-triazabicyclo[12.3.0]heptadecan-3-yl]butanediamide
CID 11818751
2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 45028026
5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]pentanoic acid
CID 22657643
ethyl N-[(5S)-6-amino-5-[[(2S)-2-[[(2R)-5-[[amino-(ethoxycarbonylamino)methylidene]amino]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 162529568
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 134824890
2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18245727
(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 25088307
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
CID 10307547
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 11578869
(2S)-2-amino-N-[(2S)-1-[[(2R,3S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 73349115

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[N'-[(4S)-4-[[(2R)-2-[2-(1-adamantyl)acetyl]-1-(2-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentyl]carbamimidoyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanediamide?
The IUPAC name of (2S)-N-[N'-[(4S)-4-[[(2R)-2-[2-(1-adamantyl)acetyl]-1-(2-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentyl]carbamimidoyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanediamide (CID 57022015) is (2S)-N-[N'-[(4S)-4-[[(2R)-2-[2-(1-adamantyl)acetyl]-1-(2-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentyl]carbamimidoyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanediamide.
What is the SMILES notation for (2S)-N-[N'-[(4S)-4-[[(2R)-2-[2-(1-adamantyl)acetyl]-1-(2-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentyl]carbamimidoyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanediamide?
The canonical SMILES for (2S)-N-[N'-[(4S)-4-[[(2R)-2-[2-(1-adamantyl)acetyl]-1-(2-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentyl]carbamimidoyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanediamide is CCOc1ccc(C[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@]2(C(=O)CC34CC5CC(CC(C5)C3)C4)CCCN2C(=O)C(N)CC)C(N)=O)C(C)C)cc1.
What is the InChIKey of (2S)-N-[N'-[(4S)-4-[[(2R)-2-[2-(1-adamantyl)acetyl]-1-(2-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentyl]carbamimidoyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanediamide?
The InChIKey is JAHNQVODGKGVRS-BNALBXLASA-N. The full InChI is InChI=1S/C56H82N12O10/c1-5-39(57)52(76)68-21-11-19-56(68,44(69)31-55-28-35-22-36(29-55)24-37(23-35)30-55)53(77)65-41(47(60)71)14-10-20-62-54(61)67-50(74)43(27-45(59)70)64-51(75)46(32(3)4)66-49(73)42(26-33-12-8-7-9-13-33)63-48(72)40(58)25-34-15-17-38(18-16-34)78-6-2/h7-9,12-13,15-18,32,35-37,39-43,46H,5-6,10-11,14,19-31,57-58H2,1-4H3,(H2,59,70)(H2,60,71)(H,63,72)(H,64,75)(H,65,77)(H,66,73)(H3,61,62,67,74)/t35?,36?,37?,39?,40-,41-,42-,43-,46-,55?,56+/m0/s1.
What are the key properties of (2S)-N-[N'-[(4S)-4-[[(2R)-2-[2-(1-adamantyl)acetyl]-1-(2-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentyl]carbamimidoyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanediamide?
(2S)-N-[N'-[(4S)-4-[[(2R)-2-[2-(1-adamantyl)acetyl]-1-(2-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentyl]carbamimidoyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanediamide has a molecular weight of 1083.35 g/mol, XLogP of 0.64, 28 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[N'-[(4S)-4-[[(2R)-2-[2-(1-adamantyl)acetyl]-1-(2-aminobutanoyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentyl]carbamimidoyl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]butanediamide is sourced from PubChem (CID 57022015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).