(2R,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-2-[2-[(2S)-1-[(2S,5S,6R)-5-[[(2R,5S)-5-[(2-aminoacetyl)amino]-4-oxo-2-prop-2-ynylheptanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-[3-(carbamoylamino)propyl]-4-oxoheptanoyl]amino]-2-(3-amino-3-oxopropyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxononanoic acid

C77H110N14O20 — CID 162032573

About (2R,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-2-[2-[(2S)-1-[(2S,5S,6R)-5-[[(2R,5S)-5-[(2-aminoacetyl)amino]-4-oxo-2-prop-2-ynylheptanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-[3-(carbamoylamino)propyl]-4-oxoheptanoyl]amino]-2-(3-amino-3-oxopropyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxononanoic acid

(2R,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-2-[2-[(2S)-1-[(2S,5S,6R)-5-[[(2R,5S)-5-[(2-aminoacetyl)amino]-4-oxo-2-prop-2-ynylheptanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-[3-(carbamoylamino)propyl]-4-oxoheptanoyl]amino]-2-(3-amino-3-oxopropyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxononanoic acid (PubChem CID 162032573) has the molecular formula C77H110N14O20 and a molecular weight of 1551.80 g/mol. Its IUPAC name is (2R,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-2-[2-[(2S)-1-[(2S,5S,6R)-5-[[(2R,5S)-5-[(2-aminoacetyl)amino]-4-oxo-2-prop-2-ynylheptanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-[3-(carbamoylamino)propyl]-4-oxoheptanoyl]amino]-2-(3-amino-3-oxopropyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxononanoic acid.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-2-[2-[(2S)-1-[(2S,5S,6R)-5-[[(2R,5S)-5-[(2-aminoacetyl)amino]-4-oxo-2-prop-2-ynylheptanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-[3-(carbamoylamino)propyl]-4-oxoheptanoyl]amino]-2-(3-amino-3-oxopropyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxononanoic acid
• PubChem CID: 162032573
• Molecular Formula: C77H110N14O20
• Molecular Weight: 1551.80 g/mol
• Exact Mass: 1550.80
• IUPAC Name: (2R,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-2-[2-[(2S)-1-[(2S,5S,6R)-5-[[(2R,5S)-5-[(2-aminoacetyl)amino]-4-oxo-2-prop-2-ynylheptanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-[3-(carbamoylamino)propyl]-4-oxoheptanoyl]amino]-2-(3-amino-3-oxopropyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxononanoic acid
• SMILES: C#CC[C@H](CC(=O)[C@H](CC)NC(=O)CN)C(=O)N[C@H](C(=O)C[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC)C(=O)C[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCC)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C77H110N14O20/c1-6-10-20-57(62(96)39-50(75(109)110)32-44-23-26-52(93)27-24-44)88-72(106)48(25-28-66(79)100)36-63(97)58(33-51-42-85-56-21-12-11-19-53(51)56)89-71(105)46(18-14-30-84-77(82)111)35-61(95)55(9-4)87-70(104)47(17-13-29-83-76(80)81)37-64(98)59-22-15-31-91(59)74(108)49(40-68(102)103)38-65(99)69(43(5)92)90-73(107)45(16-7-2)34-60(94)54(8-3)86-67(101)41-78/h2,11-12,19,21,23-24,26-27,42-43,45-50,54-55,57-59,69,85,92-93H,6,8-10,13-18,20,22,25,28-41,78H2,1,3-5H3,(H2,79,100)(H,86,101)(H,87,104)(H,88,106)(H,89,105)(H,90,107)(H,102,103)(H,109,110)(H4,80,81,83)(H3,82,84,111)/t43-,45-,46-,47-,48-,49+,50-,54+,55+,57+,58+,59+,69+/m1/s1
• InChIKey: GDAUVCDDRSIPMI-JIHIVFASSA-N
• XLogP: 1.23
• TPSA: 587.71 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 54
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1551.80
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-2-[2-[(2S)-1-[(2S,5S,6R)-5-[[(2R,5S)-5-[(2-aminoacetyl)amino]-4-oxo-2-prop-2-ynylheptanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-[3-(carbamoylamino)propyl]-4-oxoheptanoyl]amino]-2-(3-amino-3-oxopropyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxononanoic acid?

The IUPAC name of (2R,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-2-[2-[(2S)-1-[(2S,5S,6R)-5-[[(2R,5S)-5-[(2-aminoacetyl)amino]-4-oxo-2-prop-2-ynylheptanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-[3-(carbamoylamino)propyl]-4-oxoheptanoyl]amino]-2-(3-amino-3-oxopropyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxononanoic acid (CID 162032573) is (2R,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-2-[2-[(2S)-1-[(2S,5S,6R)-5-[[(2R,5S)-5-[(2-aminoacetyl)amino]-4-oxo-2-prop-2-ynylheptanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-[3-(carbamoylamino)propyl]-4-oxoheptanoyl]amino]-2-(3-amino-3-oxopropyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxononanoic acid.

What is the SMILES notation for (2R,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-2-[2-[(2S)-1-[(2S,5S,6R)-5-[[(2R,5S)-5-[(2-aminoacetyl)amino]-4-oxo-2-prop-2-ynylheptanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-[3-(carbamoylamino)propyl]-4-oxoheptanoyl]amino]-2-(3-amino-3-oxopropyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxononanoic acid?

The canonical SMILES for (2R,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-2-[2-[(2S)-1-[(2S,5S,6R)-5-[[(2R,5S)-5-[(2-aminoacetyl)amino]-4-oxo-2-prop-2-ynylheptanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-[3-(carbamoylamino)propyl]-4-oxoheptanoyl]amino]-2-(3-amino-3-oxopropyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxononanoic acid is C#CC[C@H](CC(=O)[C@H](CC)NC(=O)CN)C(=O)N[C@H](C(=O)C[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC)C(=O)C[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCC)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O.

What is the InChIKey of (2R,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-2-[2-[(2S)-1-[(2S,5S,6R)-5-[[(2R,5S)-5-[(2-aminoacetyl)amino]-4-oxo-2-prop-2-ynylheptanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-[3-(carbamoylamino)propyl]-4-oxoheptanoyl]amino]-2-(3-amino-3-oxopropyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxononanoic acid?

The InChIKey is GDAUVCDDRSIPMI-JIHIVFASSA-N. The full InChI is InChI=1S/C77H110N14O20/c1-6-10-20-57(62(96)39-50(75(109)110)32-44-23-26-52(93)27-24-44)88-72(106)48(25-28-66(79)100)36-63(97)58(33-51-42-85-56-21-12-11-19-53(51)56)89-71(105)46(18-14-30-84-77(82)111)35-61(95)55(9-4)87-70(104)47(17-13-29-83-76(80)81)37-64(98)59-22-15-31-91(59)74(108)49(40-68(102)103)38-65(99)69(43(5)92)90-73(107)45(16-7-2)34-60(94)54(8-3)86-67(101)41-78/h2,11-12,19,21,23-24,26-27,42-43,45-50,54-55,57-59,69,85,92-93H,6,8-10,13-18,20,22,25,28-41,78H2,1,3-5H3,(H2,79,100)(H,86,101)(H,87,104)(H,88,106)(H,89,105)(H,90,107)(H,102,103)(H,109,110)(H4,80,81,83)(H3,82,84,111)/t43-,45-,46-,47-,48-,49+,50-,54+,55+,57+,58+,59+,69+/m1/s1.

What are the key properties of (2R,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-2-[2-[(2S)-1-[(2S,5S,6R)-5-[[(2R,5S)-5-[(2-aminoacetyl)amino]-4-oxo-2-prop-2-ynylheptanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-[3-(carbamoylamino)propyl]-4-oxoheptanoyl]amino]-2-(3-amino-3-oxopropyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxononanoic acid?

(2R,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-2-[2-[(2S)-1-[(2S,5S,6R)-5-[[(2R,5S)-5-[(2-aminoacetyl)amino]-4-oxo-2-prop-2-ynylheptanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-[3-(carbamoylamino)propyl]-4-oxoheptanoyl]amino]-2-(3-amino-3-oxopropyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxononanoic acid has a molecular weight of 1551.80 g/mol, XLogP of 1.23, 54 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-2-[2-[(2S)-1-[(2S,5S,6R)-5-[[(2R,5S)-5-[(2-aminoacetyl)amino]-4-oxo-2-prop-2-ynylheptanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxoheptanoyl]pyrrolidin-2-yl]-2-oxoethyl]-5-(diaminomethylideneamino)pentanoyl]amino]-2-[3-(carbamoylamino)propyl]-4-oxoheptanoyl]amino]-2-(3-amino-3-oxopropyl)-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxononanoic acid is sourced from PubChem (CID 162032573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).