(3S)-4-[(2S)-2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohex-5-yn-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoic acid

C59H83N17O17S — CID 175902151

About (3S)-4-[(2S)-2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohex-5-yn-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoic acid

(3S)-4-[(2S)-2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohex-5-yn-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoic acid (PubChem CID 175902151) has the molecular formula C59H83N17O17S and a molecular weight of 1334.48 g/mol. Its IUPAC name is (3S)-4-[(2S)-2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohex-5-yn-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[(2S)-2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohex-5-yn-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 175902151
• Molecular Formula: C59H83N17O17S
• Molecular Weight: 1334.48 g/mol
• Exact Mass: 1333.59
• IUPAC Name: (3S)-4-[(2S)-2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohex-5-yn-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
• SMILES: C#CCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C59H83N17O17S/c1-3-4-11-36(49(83)74-42(57(91)92)25-31-16-18-33(78)19-17-31)68-51(85)39(20-21-45(60)79)70-52(86)40(26-32-28-67-35-12-6-5-10-34(32)35)72-48(82)37(14-8-23-66-59(64)93)69-53(87)43(29-94)75-50(84)38(13-7-22-65-58(62)63)71-54(88)44-15-9-24-76(44)56(90)41(27-46(80)81)73-55(89)47(61)30(2)77/h1,5-6,10,12,16-19,28,30,36-44,47,67,77-78,94H,4,7-9,11,13-15,20-27,29,61H2,2H3,(H2,60,79)(H,68,85)(H,69,87)(H,70,86)(H,71,88)(H,72,82)(H,73,89)(H,74,83)(H,75,84)(H,80,81)(H,91,92)(H4,62,63,65)(H3,64,66,93)/t30-,36+,37+,38+,39+,40+,41+,42+,43+,44+,47+/m1/s1
• InChIKey: CJKFSMZQWIPSKJ-JAEQBRQDSA-N
• XLogP: -5.09
• TPSA: 572.59 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 18
• Rotatable Bonds: 39
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1334.48
LogP ≤ 5	-5.09
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	18

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2S)-2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohex-5-yn-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[(2S)-2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohex-5-yn-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoic acid (CID 175902151) is (3S)-4-[(2S)-2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohex-5-yn-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[(2S)-2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohex-5-yn-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[(2S)-2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohex-5-yn-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoic acid is C#CCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (3S)-4-[(2S)-2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohex-5-yn-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

The InChIKey is CJKFSMZQWIPSKJ-JAEQBRQDSA-N. The full InChI is InChI=1S/C59H83N17O17S/c1-3-4-11-36(49(83)74-42(57(91)92)25-31-16-18-33(78)19-17-31)68-51(85)39(20-21-45(60)79)70-52(86)40(26-32-28-67-35-12-6-5-10-34(32)35)72-48(82)37(14-8-23-66-59(64)93)69-53(87)43(29-94)75-50(84)38(13-7-22-65-58(62)63)71-54(88)44-15-9-24-76(44)56(90)41(27-46(80)81)73-55(89)47(61)30(2)77/h1,5-6,10,12,16-19,28,30,36-44,47,67,77-78,94H,4,7-9,11,13-15,20-27,29,61H2,2H3,(H2,60,79)(H,68,85)(H,69,87)(H,70,86)(H,71,88)(H,72,82)(H,73,89)(H,74,83)(H,75,84)(H,80,81)(H,91,92)(H4,62,63,65)(H3,64,66,93)/t30-,36+,37+,38+,39+,40+,41+,42+,43+,44+,47+/m1/s1.

What are the key properties of (3S)-4-[(2S)-2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohex-5-yn-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[(2S)-2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohex-5-yn-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1334.48 g/mol, XLogP of -5.09, 39 rotatable bonds, 20 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[(2S)-2-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohex-5-yn-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 175902151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).