(3S)-4-[(2S)-2-[[2-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(3-trimethoxysilylpropylamino)butanoic acid

C48H79N13O18Si — CID 101443521

About (3S)-4-[(2S)-2-[[2-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(3-trimethoxysilylpropylamino)butanoic acid

(3S)-4-[(2S)-2-[[2-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(3-trimethoxysilylpropylamino)butanoic acid (PubChem CID 101443521) has the molecular formula C48H79N13O18Si and a molecular weight of 1154.32 g/mol. Its IUPAC name is (3S)-4-[(2S)-2-[[2-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(3-trimethoxysilylpropylamino)butanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[(2S)-2-[[2-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(3-trimethoxysilylpropylamino)butanoic acid
• PubChem CID: 101443521
• Molecular Formula: C48H79N13O18Si
• Molecular Weight: 1154.32 g/mol
• Exact Mass: 1153.54
• IUPAC Name: (3S)-4-[(2S)-2-[[2-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(3-trimethoxysilylpropylamino)butanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NCCC[Si](OC)(OC)OC)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C48H79N13O18Si/c1-7-27(2)40(45(73)55-25-38(66)58-34(26-62)43(71)59-31(11-8-17-52-48(49)50)41(69)53-23-36(64)56-28(3)47(75)76)60-42(70)32(21-29-13-15-30(63)16-14-29)57-37(65)24-54-44(72)35-12-9-19-61(35)46(74)33(22-39(67)68)51-18-10-20-80(77-4,78-5)79-6/h13-16,27-28,31-35,40,51,62-63H,7-12,17-26H2,1-6H3,(H,53,69)(H,54,72)(H,55,73)(H,56,64)(H,57,65)(H,58,66)(H,59,71)(H,60,70)(H,67,68)(H,75,76)(H4,49,50,52)/t27-,28-,31-,32-,33-,34-,35-,40-/m0/s1
• InChIKey: ILISRGYZXBTRMJ-XTPYKHTOSA-N
• XLogP: -5.40
• TPSA: 472.29 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 37
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.32
LogP ≤ 5	-5.40
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 (3S)-4-[(2S)-2-[[2-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(3-trimethoxysilylpropylamino)butanoic acid?

The IUPAC name of (3S)-4-[(2S)-2-[[2-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(3-trimethoxysilylpropylamino)butanoic acid (CID 101443521) is (3S)-4-[(2S)-2-[[2-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(3-trimethoxysilylpropylamino)butanoic acid.

What is the SMILES notation for (3S)-4-[(2S)-2-[[2-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(3-trimethoxysilylpropylamino)butanoic acid?

The canonical SMILES for (3S)-4-[(2S)-2-[[2-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(3-trimethoxysilylpropylamino)butanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NCCC[Si](OC)(OC)OC)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (3S)-4-[(2S)-2-[[2-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(3-trimethoxysilylpropylamino)butanoic acid?

The InChIKey is ILISRGYZXBTRMJ-XTPYKHTOSA-N. The full InChI is InChI=1S/C48H79N13O18Si/c1-7-27(2)40(45(73)55-25-38(66)58-34(26-62)43(71)59-31(11-8-17-52-48(49)50)41(69)53-23-36(64)56-28(3)47(75)76)60-42(70)32(21-29-13-15-30(63)16-14-29)57-37(65)24-54-44(72)35-12-9-19-61(35)46(74)33(22-39(67)68)51-18-10-20-80(77-4,78-5)79-6/h13-16,27-28,31-35,40,51,62-63H,7-12,17-26H2,1-6H3,(H,53,69)(H,54,72)(H,55,73)(H,56,64)(H,57,65)(H,58,66)(H,59,71)(H,60,70)(H,67,68)(H,75,76)(H4,49,50,52)/t27-,28-,31-,32-,33-,34-,35-,40-/m0/s1.

What are the key properties of (3S)-4-[(2S)-2-[[2-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(3-trimethoxysilylpropylamino)butanoic acid?

(3S)-4-[(2S)-2-[[2-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(3-trimethoxysilylpropylamino)butanoic acid has a molecular weight of 1154.32 g/mol, XLogP of -5.40, 37 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[(2S)-2-[[2-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(3-trimethoxysilylpropylamino)butanoic acid is sourced from PubChem (CID 101443521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).