(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-2-ethyl-3,6-dioxopiperidin-1-yl]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide

C61H90N16O18 — CID 163824838

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-2-ethyl-3,6-dioxopiperidin-1-yl]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-2-ethyl-3,6-dioxopiperidin-1-yl]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide (PubChem CID 163824838) has the molecular formula C61H90N16O18 and a molecular weight of 1335.48 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-2-ethyl-3,6-dioxopiperidin-1-yl]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-2-ethyl-3,6-dioxopiperidin-1-yl]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
• PubChem CID: 163824838
• Molecular Formula: C61H90N16O18
• Molecular Weight: 1335.48 g/mol
• Exact Mass: 1334.66
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-2-ethyl-3,6-dioxopiperidin-1-yl]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
• SMILES: CCC1C(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N1[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(N)=O
• InChI: InChI=1S/C61H90N16O18/c1-8-46-48(83)26-43(73-51(86)32(5)68-54(89)39(11-9-21-65-61(63)64)71-57(92)42(25-36-15-19-38(82)20-16-36)72-55(90)40(23-30(2)3)69-34(7)80)60(95)77(46)33(6)53(88)67-31(4)52(87)75-45(29-79)59(94)76-22-10-12-47(76)58(93)66-27-49(84)70-41(24-35-13-17-37(81)18-14-35)56(91)74-44(28-78)50(62)85/h13-20,30-33,39-47,78-79,81-82H,8-12,21-29H2,1-7H3,(H2,62,85)(H,66,93)(H,67,88)(H,68,89)(H,69,80)(H,70,84)(H,71,92)(H,72,90)(H,73,86)(H,74,91)(H,75,87)(H4,63,64,65)/t31-,32-,33-,39-,40-,41-,42-,43-,44-,45-,46?,47-/m0/s1
• InChIKey: NYOKNXHPTBFIBT-TXUNCFJTSA-N
• XLogP: -6.05
• TPSA: 537.10 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 19
• Rotatable Bonds: 35
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1335.48
LogP ≤ 5	-6.05
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	19

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 (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-2-ethyl-3,6-dioxopiperidin-1-yl]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-2-ethyl-3,6-dioxopiperidin-1-yl]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide (CID 163824838) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-2-ethyl-3,6-dioxopiperidin-1-yl]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-2-ethyl-3,6-dioxopiperidin-1-yl]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-2-ethyl-3,6-dioxopiperidin-1-yl]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide is CCC1C(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N1[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(N)=O.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-2-ethyl-3,6-dioxopiperidin-1-yl]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?

The InChIKey is NYOKNXHPTBFIBT-TXUNCFJTSA-N. The full InChI is InChI=1S/C61H90N16O18/c1-8-46-48(83)26-43(73-51(86)32(5)68-54(89)39(11-9-21-65-61(63)64)71-57(92)42(25-36-15-19-38(82)20-16-36)72-55(90)40(23-30(2)3)69-34(7)80)60(95)77(46)33(6)53(88)67-31(4)52(87)75-45(29-79)59(94)76-22-10-12-47(76)58(93)66-27-49(84)70-41(24-35-13-17-37(81)18-14-35)56(91)74-44(28-78)50(62)85/h13-20,30-33,39-47,78-79,81-82H,8-12,21-29H2,1-7H3,(H2,62,85)(H,66,93)(H,67,88)(H,68,89)(H,69,80)(H,70,84)(H,71,92)(H,72,90)(H,73,86)(H,74,91)(H,75,87)(H4,63,64,65)/t31-,32-,33-,39-,40-,41-,42-,43-,44-,45-,46?,47-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-2-ethyl-3,6-dioxopiperidin-1-yl]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-2-ethyl-3,6-dioxopiperidin-1-yl]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide has a molecular weight of 1335.48 g/mol, XLogP of -6.05, 35 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-2-ethyl-3,6-dioxopiperidin-1-yl]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]-N-[2-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163824838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).