(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[[(1S)-2-[1-[6-[[1-[[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-6-oxohexyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C66H106N22O29S — CID 118248334

About (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[[(1S)-2-[1-[6-[[1-[[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-6-oxohexyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[[(1S)-2-[1-[6-[[1-[[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-6-oxohexyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 118248334) has the molecular formula C66H106N22O29S and a molecular weight of 1703.77 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[[(1S)-2-[1-[6-[[1-[[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-6-oxohexyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[[(1S)-2-[1-[6-[[1-[[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-6-oxohexyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 118248334
• Molecular Formula: C66H106N22O29S
• Molecular Weight: 1703.77 g/mol
• Exact Mass: 1702.72
• IUPAC Name: (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[[(1S)-2-[1-[6-[[1-[[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-6-oxohexyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCCCCC(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](CSC1CC(=O)N(CCCCCC(=O)NC(C(=O)N[C@H](C=O)CCCNC(N)=O)C(C)C)C1=O)C(=O)O
• InChI: InChI=1S/C66H106N22O29S/c1-30(2)51(61(113)78-31(28-89)11-8-19-77-66(73)117)87-43(90)15-4-3-7-20-88-44(91)27-42(62(88)114)118-29-41(63(115)116)86-57(109)34(81-58(110)38(24-48(98)99)85-60(112)40(26-50(102)103)84-56(108)36(14-10-18-76-65(71)72)80-53(105)33(68)22-46(94)95)12-5-6-16-74-54(106)37(23-47(96)97)82-59(111)39(25-49(100)101)83-55(107)35(13-9-17-75-64(69)70)79-52(104)32(67)21-45(92)93/h28,30-42,51H,3-27,29,67-68H2,1-2H3,(H,74,106)(H,78,113)(H,79,104)(H,80,105)(H,81,110)(H,82,111)(H,83,107)(H,84,108)(H,85,112)(H,86,109)(H,87,90)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H,115,116)(H4,69,70,75)(H4,71,72,76)(H3,73,77,117)/t31-,32-,33-,34?,35-,36-,37-,38-,39-,40-,41+,42?,51?/m0/s1
• InChIKey: UMMPIHLABFSPBQ-GGCAVMGJSA-N
• XLogP: -10.04
• TPSA: 866.61 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 27
• Rotatable Bonds: 61
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1703.77
LogP ≤ 5	-10.04
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[[(1S)-2-[1-[6-[[1-[[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-6-oxohexyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[[(1S)-2-[1-[6-[[1-[[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-6-oxohexyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 118248334) is (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[[(1S)-2-[1-[6-[[1-[[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-6-oxohexyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[[(1S)-2-[1-[6-[[1-[[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-6-oxohexyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[[(1S)-2-[1-[6-[[1-[[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-6-oxohexyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCCCCC(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](CSC1CC(=O)N(CCCCCC(=O)NC(C(=O)N[C@H](C=O)CCCNC(N)=O)C(C)C)C1=O)C(=O)O.

What is the InChIKey of (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[[(1S)-2-[1-[6-[[1-[[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-6-oxohexyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is UMMPIHLABFSPBQ-GGCAVMGJSA-N. The full InChI is InChI=1S/C66H106N22O29S/c1-30(2)51(61(113)78-31(28-89)11-8-19-77-66(73)117)87-43(90)15-4-3-7-20-88-44(91)27-42(62(88)114)118-29-41(63(115)116)86-57(109)34(81-58(110)38(24-48(98)99)85-60(112)40(26-50(102)103)84-56(108)36(14-10-18-76-65(71)72)80-53(105)33(68)22-46(94)95)12-5-6-16-74-54(106)37(23-47(96)97)82-59(111)39(25-49(100)101)83-55(107)35(13-9-17-75-64(69)70)79-52(104)32(67)21-45(92)93/h28,30-42,51H,3-27,29,67-68H2,1-2H3,(H,74,106)(H,78,113)(H,79,104)(H,80,105)(H,81,110)(H,82,111)(H,83,107)(H,84,108)(H,85,112)(H,86,109)(H,87,90)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H,115,116)(H4,69,70,75)(H4,71,72,76)(H3,73,77,117)/t31-,32-,33-,34?,35-,36-,37-,38-,39-,40-,41+,42?,51?/m0/s1.

What are the key properties of (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[[(1S)-2-[1-[6-[[1-[[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-6-oxohexyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[[(1S)-2-[1-[6-[[1-[[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-6-oxohexyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1703.77 g/mol, XLogP of -10.04, 61 rotatable bonds, 28 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-[[(1S)-2-[1-[6-[[1-[[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-6-oxohexyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 118248334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).