(2S)-N-[(2R)-1-[[(3S,6S,10S,11S,14R,15S,18S,21S)-3-(4-aminobutyl)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide

C54H84N8O14 — CID 59033198

About (2S)-N-[(2R)-1-[[(3S,6S,10S,11S,14R,15S,18S,21S)-3-(4-aminobutyl)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide

(2S)-N-[(2R)-1-[[(3S,6S,10S,11S,14R,15S,18S,21S)-3-(4-aminobutyl)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide (PubChem CID 59033198) has the molecular formula C54H84N8O14 and a molecular weight of 1069.31 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-[[(3S,6S,10S,11S,14R,15S,18S,21S)-3-(4-aminobutyl)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-1-[[(3S,6S,10S,11S,14R,15S,18S,21S)-3-(4-aminobutyl)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide
• PubChem CID: 59033198
• Molecular Formula: C54H84N8O14
• Molecular Weight: 1069.31 g/mol
• Exact Mass: 1068.61
• IUPAC Name: (2S)-N-[(2R)-1-[[(3S,6S,10S,11S,14R,15S,18S,21S)-3-(4-aminobutyl)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)C(C)=O)[C@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O
• InChI: InChI=1S/C54H84N8O14/c1-12-32(6)44-42(64)29-43(65)76-46(31(4)5)49(68)56-37(17-13-14-24-55)51(70)62-26-16-19-39(62)53(72)60(10)41(28-35-20-22-36(74-11)23-21-35)54(73)75-34(8)45(48(67)57-44)58-47(66)40(27-30(2)3)59(9)52(71)38-18-15-25-61(38)50(69)33(7)63/h20-23,30-32,34,37-42,44-46,64H,12-19,24-29,55H2,1-11H3,(H,56,68)(H,57,67)(H,58,66)/t32-,34-,37-,38-,39-,40+,41-,42-,44-,45+,46-/m0/s1
• InChIKey: UTSZKZWXQXWGKZ-XGVZGLOVSA-N
• XLogP: 1.40
• TPSA: 293.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1069.31
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-[[(3S,6S,10S,11S,14R,15S,18S,21S)-3-(4-aminobutyl)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2R)-1-[[(3S,6S,10S,11S,14R,15S,18S,21S)-3-(4-aminobutyl)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide (CID 59033198) is (2S)-N-[(2R)-1-[[(3S,6S,10S,11S,14R,15S,18S,21S)-3-(4-aminobutyl)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2R)-1-[[(3S,6S,10S,11S,14R,15S,18S,21S)-3-(4-aminobutyl)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2R)-1-[[(3S,6S,10S,11S,14R,15S,18S,21S)-3-(4-aminobutyl)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)C(C)=O)[C@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O.

What is the InChIKey of (2S)-N-[(2R)-1-[[(3S,6S,10S,11S,14R,15S,18S,21S)-3-(4-aminobutyl)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide?

The InChIKey is UTSZKZWXQXWGKZ-XGVZGLOVSA-N. The full InChI is InChI=1S/C54H84N8O14/c1-12-32(6)44-42(64)29-43(65)76-46(31(4)5)49(68)56-37(17-13-14-24-55)51(70)62-26-16-19-39(62)53(72)60(10)41(28-35-20-22-36(74-11)23-21-35)54(73)75-34(8)45(48(67)57-44)58-47(66)40(27-30(2)3)59(9)52(71)38-18-15-25-61(38)50(69)33(7)63/h20-23,30-32,34,37-42,44-46,64H,12-19,24-29,55H2,1-11H3,(H,56,68)(H,57,67)(H,58,66)/t32-,34-,37-,38-,39-,40+,41-,42-,44-,45+,46-/m0/s1.

What are the key properties of (2S)-N-[(2R)-1-[[(3S,6S,10S,11S,14R,15S,18S,21S)-3-(4-aminobutyl)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide?

(2S)-N-[(2R)-1-[[(3S,6S,10S,11S,14R,15S,18S,21S)-3-(4-aminobutyl)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 1069.31 g/mol, XLogP of 1.40, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-1-[[(3S,6S,10S,11S,14R,15S,18S,21S)-3-(4-aminobutyl)-11-[(2S)-butan-2-yl]-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-2,5,8,13,17,20-hexaoxo-6-propan-2-yl-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]amino]-4-methyl-1-oxopentan-2-yl]-N-methyl-1-(2-oxopropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59033198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).