(2R,6R,9S)-9-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-[(4-chlorophenyl)methyl]-5,8,11,16-tetraoxo-1,4,7,12-tetrazacyclohexadecane-2-carboxamide

C67H89ClN16O15 — CID 73356223

About (2R,6R,9S)-9-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-[(4-chlorophenyl)methyl]-5,8,11,16-tetraoxo-1,4,7,12-tetrazacyclohexadecane-2-carboxamide

(2R,6R,9S)-9-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-[(4-chlorophenyl)methyl]-5,8,11,16-tetraoxo-1,4,7,12-tetrazacyclohexadecane-2-carboxamide (PubChem CID 73356223) has the molecular formula C67H89ClN16O15 and a molecular weight of 1394.00 g/mol. Its IUPAC name is (2R,6R,9S)-9-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-[(4-chlorophenyl)methyl]-5,8,11,16-tetraoxo-1,4,7,12-tetrazacyclohexadecane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,6R,9S)-9-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-[(4-chlorophenyl)methyl]-5,8,11,16-tetraoxo-1,4,7,12-tetrazacyclohexadecane-2-carboxamide
• PubChem CID: 73356223
• Molecular Formula: C67H89ClN16O15
• Molecular Weight: 1394.00 g/mol
• Exact Mass: 1392.64
• IUPAC Name: (2R,6R,9S)-9-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-[(4-chlorophenyl)methyl]-5,8,11,16-tetraoxo-1,4,7,12-tetrazacyclohexadecane-2-carboxamide
• SMILES: CC(=O)N[C@H]1CC(=O)NCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)CNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC1=O
• InChI: InChI=1S/C67H89ClN16O15/c1-36(2)28-47(59(92)78-46(12-7-26-73-67(70)71)66(99)84-27-9-13-54(84)65(98)75-37(3)57(69)90)79-61(94)50(32-41-15-20-42-10-5-6-11-43(42)29-41)81-60(93)49(31-40-18-23-45(87)24-19-40)82-64(97)53(35-85)83-63(96)52-34-74-58(91)48(30-39-16-21-44(68)22-17-39)80-62(95)51(76-38(4)86)33-56(89)72-25-8-14-55(88)77-52/h5-6,10-11,15-24,29,36-37,46-54,85,87H,7-9,12-14,25-28,30-35H2,1-4H3,(H2,69,90)(H,72,89)(H,74,91)(H,75,98)(H,76,86)(H,77,88)(H,78,92)(H,79,94)(H,80,95)(H,81,93)(H,82,97)(H,83,96)(H4,70,71,73)/t37-,46+,47-,48-,49+,50-,51+,52-,53+,54+/m1/s1
• InChIKey: KMOGXCUVVLYFGT-YMCWWLGRSA-N
• XLogP: -2.39
• TPSA: 488.36 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1394.00
LogP ≤ 5	-2.39
H-Bond Donors ≤ 5	16
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 (2R,6R,9S)-9-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-[(4-chlorophenyl)methyl]-5,8,11,16-tetraoxo-1,4,7,12-tetrazacyclohexadecane-2-carboxamide?

The IUPAC name of (2R,6R,9S)-9-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-[(4-chlorophenyl)methyl]-5,8,11,16-tetraoxo-1,4,7,12-tetrazacyclohexadecane-2-carboxamide (CID 73356223) is (2R,6R,9S)-9-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-[(4-chlorophenyl)methyl]-5,8,11,16-tetraoxo-1,4,7,12-tetrazacyclohexadecane-2-carboxamide.

What is the SMILES notation for (2R,6R,9S)-9-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-[(4-chlorophenyl)methyl]-5,8,11,16-tetraoxo-1,4,7,12-tetrazacyclohexadecane-2-carboxamide?

The canonical SMILES for (2R,6R,9S)-9-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-[(4-chlorophenyl)methyl]-5,8,11,16-tetraoxo-1,4,7,12-tetrazacyclohexadecane-2-carboxamide is CC(=O)N[C@H]1CC(=O)NCCCC(=O)N[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)CNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC1=O.

What is the InChIKey of (2R,6R,9S)-9-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-[(4-chlorophenyl)methyl]-5,8,11,16-tetraoxo-1,4,7,12-tetrazacyclohexadecane-2-carboxamide?

The InChIKey is KMOGXCUVVLYFGT-YMCWWLGRSA-N. The full InChI is InChI=1S/C67H89ClN16O15/c1-36(2)28-47(59(92)78-46(12-7-26-73-67(70)71)66(99)84-27-9-13-54(84)65(98)75-37(3)57(69)90)79-61(94)50(32-41-15-20-42-10-5-6-11-43(42)29-41)81-60(93)49(31-40-18-23-45(87)24-19-40)82-64(97)53(35-85)83-63(96)52-34-74-58(91)48(30-39-16-21-44(68)22-17-39)80-62(95)51(76-38(4)86)33-56(89)72-25-8-14-55(88)77-52/h5-6,10-11,15-24,29,36-37,46-54,85,87H,7-9,12-14,25-28,30-35H2,1-4H3,(H2,69,90)(H,72,89)(H,74,91)(H,75,98)(H,76,86)(H,77,88)(H,78,92)(H,79,94)(H,80,95)(H,81,93)(H,82,97)(H,83,96)(H4,70,71,73)/t37-,46+,47-,48-,49+,50-,51+,52-,53+,54+/m1/s1.

What are the key properties of (2R,6R,9S)-9-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-[(4-chlorophenyl)methyl]-5,8,11,16-tetraoxo-1,4,7,12-tetrazacyclohexadecane-2-carboxamide?

(2R,6R,9S)-9-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-[(4-chlorophenyl)methyl]-5,8,11,16-tetraoxo-1,4,7,12-tetrazacyclohexadecane-2-carboxamide has a molecular weight of 1394.00 g/mol, XLogP of -2.39, 28 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6R,9S)-9-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-6-[(4-chlorophenyl)methyl]-5,8,11,16-tetraoxo-1,4,7,12-tetrazacyclohexadecane-2-carboxamide is sourced from PubChem (CID 73356223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).