(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-5-amino-5-oxo-2-(tetradecanoylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C61H107N19O14 — CID 90488709

About (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-5-amino-5-oxo-2-(tetradecanoylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-5-amino-5-oxo-2-(tetradecanoylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 90488709) has the molecular formula C61H107N19O14 and a molecular weight of 1330.65 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-5-amino-5-oxo-2-(tetradecanoylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-5-amino-5-oxo-2-(tetradecanoylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 90488709
• Molecular Formula: C61H107N19O14
• Molecular Weight: 1330.65 g/mol
• Exact Mass: 1329.82
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-5-amino-5-oxo-2-(tetradecanoylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
• SMILES: CCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C
• InChI: InChI=1S/C61H107N19O14/c1-5-6-7-8-9-10-11-12-13-14-15-26-48(84)72-40(27-28-46(62)82)57(92)80-33-20-25-45(80)59(94)79-32-19-23-43(79)54(89)71-37(4)51(86)76-42(35-81)53(88)75-41(34-47(63)83)58(93)78-31-18-24-44(78)55(90)74-39(22-17-30-70-61(67)68)52(87)77-49(36(2)3)56(91)73-38(50(64)85)21-16-29-69-60(65)66/h36-45,49,81H,5-35H2,1-4H3,(H2,62,82)(H2,63,83)(H2,64,85)(H,71,89)(H,72,84)(H,73,91)(H,74,90)(H,75,88)(H,76,86)(H,77,87)(H4,65,66,69)(H4,67,68,70)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,49-/m0/s1
• InChIKey: LRWOEJTUKITZIW-ZUSDHBTASA-N
• XLogP: -3.54
• TPSA: 542.93 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 44
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1330.65
LogP ≤ 5	-3.54
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

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)-N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-5-amino-5-oxo-2-(tetradecanoylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-5-amino-5-oxo-2-(tetradecanoylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 90488709) is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-5-amino-5-oxo-2-(tetradecanoylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-5-amino-5-oxo-2-(tetradecanoylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-5-amino-5-oxo-2-(tetradecanoylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is CCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-5-amino-5-oxo-2-(tetradecanoylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is LRWOEJTUKITZIW-ZUSDHBTASA-N. The full InChI is InChI=1S/C61H107N19O14/c1-5-6-7-8-9-10-11-12-13-14-15-26-48(84)72-40(27-28-46(62)82)57(92)80-33-20-25-45(80)59(94)79-32-19-23-43(79)54(89)71-37(4)51(86)76-42(35-81)53(88)75-41(34-47(63)83)58(93)78-31-18-24-44(78)55(90)74-39(22-17-30-70-61(67)68)52(87)77-49(36(2)3)56(91)73-38(50(64)85)21-16-29-69-60(65)66/h36-45,49,81H,5-35H2,1-4H3,(H2,62,82)(H2,63,83)(H2,64,85)(H,71,89)(H,72,84)(H,73,91)(H,74,90)(H,75,88)(H,76,86)(H,77,87)(H4,65,66,69)(H4,67,68,70)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,49-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-5-amino-5-oxo-2-(tetradecanoylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-5-amino-5-oxo-2-(tetradecanoylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 1330.65 g/mol, XLogP of -3.54, 44 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-1-[(2S)-5-amino-5-oxo-2-(tetradecanoylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90488709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).