(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid

C64H95N19O22S — CID 175908067

About (4S)-4-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 175908067) has the molecular formula C64H95N19O22S and a molecular weight of 1514.64 g/mol. Its IUPAC name is (4S)-4-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 175908067
• Molecular Formula: C64H95N19O22S
• Molecular Weight: 1514.64 g/mol
• Exact Mass: 1513.66
• IUPAC Name: (4S)-4-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CSCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C64H95N19O22S/c1-32(84)53(61(102)80-42(63(104)105)5-3-24-71-64(69)70)82-58(99)40(23-26-106-2)75-51(92)31-73-60(101)45-6-4-25-83(45)62(103)41(17-21-48(68)89)79-57(98)39(16-20-47(67)88)78-56(97)38(15-19-46(66)87)77-55(96)37(18-22-52(93)94)74-50(91)30-72-54(95)43(27-33-7-11-35(85)12-8-33)81-59(100)44(76-49(90)29-65)28-34-9-13-36(86)14-10-34/h7-14,32,37-45,53,84-86H,3-6,15-31,65H2,1-2H3,(H2,66,87)(H2,67,88)(H2,68,89)(H,72,95)(H,73,101)(H,74,91)(H,75,92)(H,76,90)(H,77,96)(H,78,97)(H,79,98)(H,80,102)(H,81,100)(H,82,99)(H,93,94)(H,104,105)(H4,69,70,71)/t32-,37+,38+,39+,40+,41+,42+,43+,44+,45+,53+/m1/s1
• InChIKey: GBOUTMFVFDEUKM-HNXOCKAESA-N
• XLogP: -8.64
• TPSA: 695.39 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 23
• Rotatable Bonds: 48
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1514.64
LogP ≤ 5	-8.64
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (4S)-4-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid (CID 175908067) is (4S)-4-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid is CSCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)O.

What is the InChIKey of (4S)-4-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is GBOUTMFVFDEUKM-HNXOCKAESA-N. The full InChI is InChI=1S/C64H95N19O22S/c1-32(84)53(61(102)80-42(63(104)105)5-3-24-71-64(69)70)82-58(99)40(23-26-106-2)75-51(92)31-73-60(101)45-6-4-25-83(45)62(103)41(17-21-48(68)89)79-57(98)39(16-20-47(67)88)78-56(97)38(15-19-46(66)87)77-55(96)37(18-22-52(93)94)74-50(91)30-72-54(95)43(27-33-7-11-35(85)12-8-33)81-59(100)44(76-49(90)29-65)28-34-9-13-36(86)14-10-34/h7-14,32,37-45,53,84-86H,3-6,15-31,65H2,1-2H3,(H2,66,87)(H2,67,88)(H2,68,89)(H,72,95)(H,73,101)(H,74,91)(H,75,92)(H,76,90)(H,77,96)(H,78,97)(H,79,98)(H,80,102)(H,81,100)(H,82,99)(H,93,94)(H,104,105)(H4,69,70,71)/t32-,37+,38+,39+,40+,41+,42+,43+,44+,45+,53+/m1/s1.

What are the key properties of (4S)-4-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1514.64 g/mol, XLogP of -8.64, 48 rotatable bonds, 22 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[(2S)-2-[[2-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175908067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).