(2S)-1-[2-[[(2S)-2-acetamido-4-methylsulfinylbutanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide

C42H49N9O10S — CID 155514010

About (2S)-1-[2-[[(2S)-2-acetamido-4-methylsulfinylbutanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide

(2S)-1-[2-[[(2S)-2-acetamido-4-methylsulfinylbutanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide (PubChem CID 155514010) has the molecular formula C42H49N9O10S and a molecular weight of 871.97 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S)-2-acetamido-4-methylsulfinylbutanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-[[(2S)-2-acetamido-4-methylsulfinylbutanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide
• PubChem CID: 155514010
• Molecular Formula: C42H49N9O10S
• Molecular Weight: 871.97 g/mol
• Exact Mass: 871.33
• IUPAC Name: (2S)-1-[2-[[(2S)-2-acetamido-4-methylsulfinylbutanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide
• SMILES: CC(=O)N[C@@H](CCS(C)=O)C(=O)NCC(=O)N1CC(OCc2ccccc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(N=C(N)N)cc1)C(=O)Nc1ccc2c(CC(N)=O)cc(=O)oc2c1
• InChI: InChI=1S/C42H49N9O10S/c1-24(52)47-32(14-15-62(2)59)39(56)46-21-37(54)51-22-30(60-23-26-6-4-3-5-7-26)20-34(51)41(58)50-33(16-25-8-10-28(11-9-25)49-42(44)45)40(57)48-29-12-13-31-27(17-36(43)53)18-38(55)61-35(31)19-29/h3-13,18-19,30,32-34H,14-17,20-23H2,1-2H3,(H2,43,53)(H,46,56)(H,47,52)(H,48,57)(H,50,58)(H4,44,45,49)/t30?,32-,33-,34-,62?/m0/s1
• InChIKey: VBEKZOLMEJAMFY-HSWYWSHFSA-N
• XLogP: -0.03
• TPSA: 300.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.97
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', '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)-1-[2-[[(2S)-2-acetamido-4-methylsulfinylbutanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-[[(2S)-2-acetamido-4-methylsulfinylbutanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide (CID 155514010) is (2S)-1-[2-[[(2S)-2-acetamido-4-methylsulfinylbutanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-[[(2S)-2-acetamido-4-methylsulfinylbutanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-[[(2S)-2-acetamido-4-methylsulfinylbutanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide is CC(=O)N[C@@H](CCS(C)=O)C(=O)NCC(=O)N1CC(OCc2ccccc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(N=C(N)N)cc1)C(=O)Nc1ccc2c(CC(N)=O)cc(=O)oc2c1.

What is the InChIKey of (2S)-1-[2-[[(2S)-2-acetamido-4-methylsulfinylbutanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide?

The InChIKey is VBEKZOLMEJAMFY-HSWYWSHFSA-N. The full InChI is InChI=1S/C42H49N9O10S/c1-24(52)47-32(14-15-62(2)59)39(56)46-21-37(54)51-22-30(60-23-26-6-4-3-5-7-26)20-34(51)41(58)50-33(16-25-8-10-28(11-9-25)49-42(44)45)40(57)48-29-12-13-31-27(17-36(43)53)18-38(55)61-35(31)19-29/h3-13,18-19,30,32-34H,14-17,20-23H2,1-2H3,(H2,43,53)(H,46,56)(H,47,52)(H,48,57)(H,50,58)(H4,44,45,49)/t30?,32-,33-,34-,62?/m0/s1.

What are the key properties of (2S)-1-[2-[[(2S)-2-acetamido-4-methylsulfinylbutanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide?

(2S)-1-[2-[[(2S)-2-acetamido-4-methylsulfinylbutanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide has a molecular weight of 871.97 g/mol, XLogP of -0.03, 19 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[(2S)-2-acetamido-4-methylsulfinylbutanoyl]amino]acetyl]-N-[(2S)-1-[[4-(2-amino-2-oxoethyl)-2-oxochromen-7-yl]amino]-3-[4-(diaminomethylideneamino)phenyl]-1-oxopropan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 155514010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).