(2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanediamide

C73H93ClN16O14 — CID 51041565

About (2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanediamide

(2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanediamide (PubChem CID 51041565) has the molecular formula C73H93ClN16O14 and a molecular weight of 1454.10 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanediamide
• PubChem CID: 51041565
• Molecular Formula: C73H93ClN16O14
• Molecular Weight: 1454.10 g/mol
• Exact Mass: 1452.67
• IUPAC Name: (2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanediamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(CN2CCOCC2)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(Cc1ccc(Cl)cc1)N1C(=O)NC(Cc2ccc3ccccc3c2)C1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
• InChI: InChI=1S/C73H93ClN16O14/c1-42(2)33-53(63(94)81-52(15-9-27-79-72(77)78)70(101)89-28-10-16-59(89)68(99)80-43(3)62(76)93)82-64(95)54(36-45-17-19-47(20-18-45)40-88-29-31-104-32-30-88)83-66(97)56(39-61(75)92)84-67(98)58(41-91)86-65(96)55(35-44-11-5-4-6-12-44)85-69(100)60(38-46-22-25-51(74)26-23-46)90-71(102)57(87-73(90)103)37-48-21-24-49-13-7-8-14-50(49)34-48/h4-8,11-14,17-26,34,42-43,52-60,91H,9-10,15-16,27-33,35-41H2,1-3H3,(H2,75,92)(H2,76,93)(H,80,99)(H,81,94)(H,82,95)(H,83,97)(H,84,98)(H,85,100)(H,86,96)(H,87,103)(H4,77,78,79)/t43-,52+,53+,54-,55-,56+,57?,58+,59+,60?/m1/s1
• InChIKey: LYOOBOVUNUUBER-IAVKKZSTSA-N
• XLogP: -0.26
• TPSA: 456.70 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1454.10
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', '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-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanediamide?

The IUPAC name of (2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanediamide (CID 51041565) is (2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanediamide.

What is the SMILES notation for (2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanediamide?

The canonical SMILES for (2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanediamide is CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(CN2CCOCC2)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(Cc1ccc(Cl)cc1)N1C(=O)NC(Cc2ccc3ccccc3c2)C1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.

What is the InChIKey of (2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanediamide?

The InChIKey is LYOOBOVUNUUBER-IAVKKZSTSA-N. The full InChI is InChI=1S/C73H93ClN16O14/c1-42(2)33-53(63(94)81-52(15-9-27-79-72(77)78)70(101)89-28-10-16-59(89)68(99)80-43(3)62(76)93)82-64(95)54(36-45-17-19-47(20-18-45)40-88-29-31-104-32-30-88)83-66(97)56(39-61(75)92)84-67(98)58(41-91)86-65(96)55(35-44-11-5-4-6-12-44)85-69(100)60(38-46-22-25-51(74)26-23-46)90-71(102)57(87-73(90)103)37-48-21-24-49-13-7-8-14-50(49)34-48/h4-8,11-14,17-26,34,42-43,52-60,91H,9-10,15-16,27-33,35-41H2,1-3H3,(H2,75,92)(H2,76,93)(H,80,99)(H,81,94)(H,82,95)(H,83,97)(H,84,98)(H,85,100)(H,86,96)(H,87,103)(H4,77,78,79)/t43-,52+,53+,54-,55-,56+,57?,58+,59+,60?/m1/s1.

What are the key properties of (2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanediamide?

(2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanediamide has a molecular weight of 1454.10 g/mol, XLogP of -0.26, 36 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[3-(4-chlorophenyl)-2-[4-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]butanediamide is sourced from PubChem (CID 51041565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).