(2S)-2-(diaminomethylideneamino)-N-[(2R)-1-[[2-[[(2S)-2-[[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-methylamino]-3-phenylpropanoyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide

C30H43N7O7S — CID 5487604

About (2S)-2-(diaminomethylideneamino)-N-[(2R)-1-[[2-[[(2S)-2-[[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-methylamino]-3-phenylpropanoyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide

(2S)-2-(diaminomethylideneamino)-N-[(2R)-1-[[2-[[(2S)-2-[[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-methylamino]-3-phenylpropanoyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 5487604) has the molecular formula C30H43N7O7S and a molecular weight of 645.78 g/mol. Its IUPAC name is (2S)-2-(diaminomethylideneamino)-N-[(2R)-1-[[2-[[(2S)-2-[[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-methylamino]-3-phenylpropanoyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-(diaminomethylideneamino)-N-[(2R)-1-[[2-[[(2S)-2-[[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-methylamino]-3-phenylpropanoyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
• PubChem CID: 5487604
• Molecular Formula: C30H43N7O7S
• Molecular Weight: 645.78 g/mol
• Exact Mass: 645.29
• IUPAC Name: (2S)-2-(diaminomethylideneamino)-N-[(2R)-1-[[2-[[(2S)-2-[[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-methylamino]-3-phenylpropanoyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
• SMILES: C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)N=C(N)N)C(=O)NCC(=O)NC(=O)[C@H](Cc1ccccc1)N(C)[C@H](CO)CCS(C)=O
• InChI: InChI=1S/C30H43N7O7S/c1-19(34-28(42)24(35-30(31)32)15-21-9-11-23(39)12-10-21)27(41)33-17-26(40)36-29(43)25(16-20-7-5-4-6-8-20)37(2)22(18-38)13-14-45(3)44/h4-12,19,22,24-25,38-39H,13-18H2,1-3H3,(H,33,41)(H,34,42)(H4,31,32,35)(H,36,40,43)/t19-,22+,24+,25+,45?/m1/s1
• InChIKey: USBJTIYSNFDKMM-UVNGQUMJSA-N
• XLogP: -1.49
• TPSA: 229.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.78
LogP ≤ 5	-1.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(diaminomethylideneamino)-N-[(2R)-1-[[2-[[(2S)-2-[[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-methylamino]-3-phenylpropanoyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?

The IUPAC name of (2S)-2-(diaminomethylideneamino)-N-[(2R)-1-[[2-[[(2S)-2-[[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-methylamino]-3-phenylpropanoyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide (CID 5487604) is (2S)-2-(diaminomethylideneamino)-N-[(2R)-1-[[2-[[(2S)-2-[[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-methylamino]-3-phenylpropanoyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide.

What is the SMILES notation for (2S)-2-(diaminomethylideneamino)-N-[(2R)-1-[[2-[[(2S)-2-[[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-methylamino]-3-phenylpropanoyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?

The canonical SMILES for (2S)-2-(diaminomethylideneamino)-N-[(2R)-1-[[2-[[(2S)-2-[[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-methylamino]-3-phenylpropanoyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide is C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)N=C(N)N)C(=O)NCC(=O)NC(=O)[C@H](Cc1ccccc1)N(C)[C@H](CO)CCS(C)=O.

What is the InChIKey of (2S)-2-(diaminomethylideneamino)-N-[(2R)-1-[[2-[[(2S)-2-[[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-methylamino]-3-phenylpropanoyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?

The InChIKey is USBJTIYSNFDKMM-UVNGQUMJSA-N. The full InChI is InChI=1S/C30H43N7O7S/c1-19(34-28(42)24(35-30(31)32)15-21-9-11-23(39)12-10-21)27(41)33-17-26(40)36-29(43)25(16-20-7-5-4-6-8-20)37(2)22(18-38)13-14-45(3)44/h4-12,19,22,24-25,38-39H,13-18H2,1-3H3,(H,33,41)(H,34,42)(H4,31,32,35)(H,36,40,43)/t19-,22+,24+,25+,45?/m1/s1.

What are the key properties of (2S)-2-(diaminomethylideneamino)-N-[(2R)-1-[[2-[[(2S)-2-[[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-methylamino]-3-phenylpropanoyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide?

(2S)-2-(diaminomethylideneamino)-N-[(2R)-1-[[2-[[(2S)-2-[[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-methylamino]-3-phenylpropanoyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 645.78 g/mol, XLogP of -1.49, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(diaminomethylideneamino)-N-[(2R)-1-[[2-[[(2S)-2-[[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-methylamino]-3-phenylpropanoyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 5487604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).