(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[3-[butanoyloxymethyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C60H94N14O18S3 — CID 130380655

About (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[3-[butanoyloxymethyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[3-[butanoyloxymethyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 130380655) has the molecular formula C60H94N14O18S3 and a molecular weight of 1395.69 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[3-[butanoyloxymethyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[3-[butanoyloxymethyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 130380655
• Molecular Formula: C60H94N14O18S3
• Molecular Weight: 1395.69 g/mol
• Exact Mass: 1394.60
• IUPAC Name: (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[3-[butanoyloxymethyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CCCC(=O)OCN(C(=O)C(NC(=O)[C@H]1CCCCN1C)C(C)CC)C(CCc1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C60H94N14O18S3/c1-8-13-49(80)92-32-74(57(87)50(34(5)9-2)70-56(86)45-15-10-11-23-73(45)7)44(33(3)4)20-21-46-66-42(30-93-46)55(85)65-37(27-36-16-18-38(75)19-17-36)26-35(6)51(81)71-72-60(90)91-24-25-94-95-31-43(58(88)89)69-54(84)41(29-48(78)79)68-53(83)40(14-12-22-64-59(62)63)67-52(82)39(61)28-47(76)77/h16-19,30,33-35,37,39-41,43-45,50,75H,8-15,20-29,31-32,61H2,1-7H3,(H,65,85)(H,67,82)(H,68,83)(H,69,84)(H,70,86)(H,71,81)(H,72,90)(H,76,77)(H,78,79)(H,88,89)(H4,62,63,64)/t34?,35-,37+,39-,40-,41-,43-,44?,45+,50?/m0/s1
• InChIKey: RGFJVSMHAJOQGP-YHYBFLMISA-N
• XLogP: 1.33
• TPSA: 498.22 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 42
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1395.69
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[3-[butanoyloxymethyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[3-[butanoyloxymethyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 130380655) is (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[3-[butanoyloxymethyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[3-[butanoyloxymethyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[3-[butanoyloxymethyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CCCC(=O)OCN(C(=O)C(NC(=O)[C@H]1CCCCN1C)C(C)CC)C(CCc1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)O)cs1)C(C)C.

What is the InChIKey of (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[3-[butanoyloxymethyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is RGFJVSMHAJOQGP-YHYBFLMISA-N. The full InChI is InChI=1S/C60H94N14O18S3/c1-8-13-49(80)92-32-74(57(87)50(34(5)9-2)70-56(86)45-15-10-11-23-73(45)7)44(33(3)4)20-21-46-66-42(30-93-46)55(85)65-37(27-36-16-18-38(75)19-17-36)26-35(6)51(81)71-72-60(90)91-24-25-94-95-31-43(58(88)89)69-54(84)41(29-48(78)79)68-53(83)40(14-12-22-64-59(62)63)67-52(82)39(61)28-47(76)77/h16-19,30,33-35,37,39-41,43-45,50,75H,8-15,20-29,31-32,61H2,1-7H3,(H,65,85)(H,67,82)(H,68,83)(H,69,84)(H,70,86)(H,71,81)(H,72,90)(H,76,77)(H,78,79)(H,88,89)(H4,62,63,64)/t34?,35-,37+,39-,40-,41-,43-,44?,45+,50?/m0/s1.

What are the key properties of (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[3-[butanoyloxymethyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[3-[butanoyloxymethyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1395.69 g/mol, XLogP of 1.33, 42 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(2S,4R)-4-[[2-[3-[butanoyloxymethyl-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 130380655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).