(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

C62H94N16O11 — CID 57011774

About (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

(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 (PubChem CID 57011774) has the molecular formula C62H94N16O11 and a molecular weight of 1239.53 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 57011774
• Molecular Formula: C62H94N16O11
• Molecular Weight: 1239.53 g/mol
• Exact Mass: 1238.73
• IUPAC Name: (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
• SMILES: 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@@H](CCCN=C(N)N)NC(=O)[C@]2(C(=O)CC34CC5CC(CC(C5)C3)C4)CCCN2C(=O)C(N)CC)C(N)=O)C(C)C)cc1
• InChI: InChI=1S/C62H94N16O11/c1-5-42(63)57(87)78-24-12-21-62(78,48(79)34-61-31-38-25-39(32-61)27-40(26-38)33-61)58(88)75-45(16-11-22-70-59(67)68)53(83)72-44(51(66)81)15-10-23-71-60(69)77-55(85)47(30-49(65)80)74-56(86)50(35(3)4)76-54(84)46(29-36-13-8-7-9-14-36)73-52(82)43(64)28-37-17-19-41(20-18-37)89-6-2/h7-9,13-14,17-20,35,38-40,42-47,50H,5-6,10-12,15-16,21-34,63-64H2,1-4H3,(H2,65,80)(H2,66,81)(H,72,83)(H,73,82)(H,74,86)(H,75,88)(H,76,84)(H4,67,68,70)(H3,69,71,77,85)/t38?,39?,40?,42?,43-,44-,45+,46-,47-,50-,61?,62+/m0/s1
• InChIKey: DZSXMRLQHHQRMX-VUXSAZENSA-N
• XLogP: -0.82
• TPSA: 462.21 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1239.53
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 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@@H](CCCN=C(N)N)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-[[(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?

The InChIKey is DZSXMRLQHHQRMX-VUXSAZENSA-N. The full InChI is InChI=1S/C62H94N16O11/c1-5-42(63)57(87)78-24-12-21-62(78,48(79)34-61-31-38-25-39(32-61)27-40(26-38)33-61)58(88)75-45(16-11-22-70-59(67)68)53(83)72-44(51(66)81)15-10-23-71-60(69)77-55(85)47(30-49(65)80)74-56(86)50(35(3)4)76-54(84)46(29-36-13-8-7-9-14-36)73-52(82)43(64)28-37-17-19-41(20-18-37)89-6-2/h7-9,13-14,17-20,35,38-40,42-47,50H,5-6,10-12,15-16,21-34,63-64H2,1-4H3,(H2,65,80)(H2,66,81)(H,72,83)(H,73,82)(H,74,86)(H,75,88)(H,76,84)(H4,67,68,70)(H3,69,71,77,85)/t38?,39?,40?,42?,43-,44-,45+,46-,47-,50-,61?,62+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 1239.53 g/mol, XLogP of -0.82, 34 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 57011774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).