(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide

C53H76N14O15 — CID 11847115

About (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide

(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide (PubChem CID 11847115) has the molecular formula C53H76N14O15 and a molecular weight of 1149.27 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide
• PubChem CID: 11847115
• Molecular Formula: C53H76N14O15
• Molecular Weight: 1149.27 g/mol
• Exact Mass: 1148.56
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide
• SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(N)=O
• InChI: InChI=1S/C53H76N14O15/c1-3-28(2)44(65-43(73)26-59-46(75)32(54)23-29-9-5-4-6-10-29)53(82)67-22-8-12-39(67)51(80)62-35(24-30-13-15-31(69)16-14-30)48(77)63-36(25-42(57)72)52(81)66-21-7-11-38(66)50(79)61-34(18-20-41(56)71)47(76)64-37(27-68)49(78)60-33(45(58)74)17-19-40(55)70/h4-6,9-10,13-16,28,32-39,44,68-69H,3,7-8,11-12,17-27,54H2,1-2H3,(H2,55,70)(H2,56,71)(H2,57,72)(H2,58,74)(H,59,75)(H,60,78)(H,61,79)(H,62,80)(H,63,77)(H,64,76)(H,65,73)/t28-,32-,33-,34-,35-,36-,37-,38-,39-,44-/m0/s1
• InChIKey: KRCSNJXLYMNXDE-UKBGRRHGSA-N
• XLogP: -5.56
• TPSA: 483.16 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.27
LogP ≤ 5	-5.56
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide (CID 11847115) is (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide is CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide?

The InChIKey is KRCSNJXLYMNXDE-UKBGRRHGSA-N. The full InChI is InChI=1S/C53H76N14O15/c1-3-28(2)44(65-43(73)26-59-46(75)32(54)23-29-9-5-4-6-10-29)53(82)67-22-8-12-39(67)51(80)62-35(24-30-13-15-31(69)16-14-30)48(77)63-36(25-42(57)72)52(81)66-21-7-11-38(66)50(79)61-34(18-20-41(56)71)47(76)64-37(27-68)49(78)60-33(45(58)74)17-19-40(55)70/h4-6,9-10,13-16,28,32-39,44,68-69H,3,7-8,11-12,17-27,54H2,1-2H3,(H2,55,70)(H2,56,71)(H2,57,72)(H2,58,74)(H,59,75)(H,60,78)(H,61,79)(H,62,80)(H,63,77)(H,64,76)(H,65,73)/t28-,32-,33-,34-,35-,36-,37-,38-,39-,44-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide?

(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide has a molecular weight of 1149.27 g/mol, XLogP of -5.56, 32 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanediamide is sourced from PubChem (CID 11847115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).