(2S)-N-[(2S)-1-[acetyl(naphthalen-2-yl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide

C75H86ClN17O14 — CID 91363429

IUPAC(2S)-N-[(2S)-1-[acetyl(naphthalen-2-yl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N(C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](C)N)c1ccc2ccccc2c1
InChIInChI=1S/C75H86ClN17O14/c1-42(77)65(97)86-58(31-45-18-23-51(76)24-19-45)67(99)87-59(33-47-11-8-28-79-37-47)68(100)91-63(40-94)71(103)89-61(36-52-39-80-41-83-52)70(102)85-57(16-9-29-81-75(78)107)66(98)88-60(35-50-38-82-56-15-7-6-14-55(50)56)69(101)90-62(32-46-20-26-54(96)27-21-46)74(106)92-30-10-17-64(92)72(104)84-43(2)73(105)93(44(3)95)53-25-22-48-12-4-5-13-49(48)34-53/h4-8,11-15,18-28,34,37-39,41-43,57-64,82,94,96H,9-10,16-17,29-33,35-36,40,77H2,1-3H3,(H,80,83)(H,84,104)(H,85,102)(H,86,97)(H,87,99)(H,88,98)(H,89,103)(H,90,101)(H,91,100)(H3,78,81,107)/t42-,43-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
InChIKeyMKSKUGKFKMIGHX-NHSZSJDKSA-N
MW1485.07 g/mol
LogP1.57
Rot. Bonds34

About (2S)-N-[(2S)-1-[acetyl(naphthalen-2-yl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[acetyl(naphthalen-2-yl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 91363429) has the molecular formula C75H86ClN17O14 and a molecular weight of 1485.07 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[acetyl(naphthalen-2-yl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[acetyl(naphthalen-2-yl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
PubChem CID91363429
Molecular FormulaC75H86ClN17O14
Molecular Weight1485.07 g/mol
Exact Mass1483.62
IUPAC Name(2S)-N-[(2S)-1-[acetyl(naphthalen-2-yl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N(C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](C)N)c1ccc2ccccc2c1
InChIInChI=1S/C75H86ClN17O14/c1-42(77)65(97)86-58(31-45-18-23-51(76)24-19-45)67(99)87-59(33-47-11-8-28-79-37-47)68(100)91-63(40-94)71(103)89-61(36-52-39-80-41-83-52)70(102)85-57(16-9-29-81-75(78)107)66(98)88-60(35-50-38-82-56-15-7-6-14-55(50)56)69(101)90-62(32-46-20-26-54(96)27-21-46)74(106)92-30-10-17-64(92)72(104)84-43(2)73(105)93(44(3)95)53-25-22-48-12-4-5-13-49(48)34-53/h4-8,11-15,18-28,34,37-39,41-43,57-64,82,94,96H,9-10,16-17,29-33,35-36,40,77H2,1-3H3,(H,80,83)(H,84,104)(H,85,102)(H,86,97)(H,87,99)(H,88,98)(H,89,103)(H,90,101)(H,91,100)(H3,78,81,107)/t42-,43-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
InChIKeyMKSKUGKFKMIGHX-NHSZSJDKSA-N
XLogP1.57
TPSA469.45 Ų
H-Bond Donors15
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001485.07
LogP ≤ 51.57
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-1-[acetyl(naphthalen-2-yl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[acetyl(naphthalen-2-yl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[acetyl(naphthalen-2-yl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide (CID 91363429) is (2S)-N-[(2S)-1-[acetyl(naphthalen-2-yl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[acetyl(naphthalen-2-yl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[acetyl(naphthalen-2-yl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide is CC(=O)N(C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](C)N)c1ccc2ccccc2c1.
What is the InChIKey of (2S)-N-[(2S)-1-[acetyl(naphthalen-2-yl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is MKSKUGKFKMIGHX-NHSZSJDKSA-N. The full InChI is InChI=1S/C75H86ClN17O14/c1-42(77)65(97)86-58(31-45-18-23-51(76)24-19-45)67(99)87-59(33-47-11-8-28-79-37-47)68(100)91-63(40-94)71(103)89-61(36-52-39-80-41-83-52)70(102)85-57(16-9-29-81-75(78)107)66(98)88-60(35-50-38-82-56-15-7-6-14-55(50)56)69(101)90-62(32-46-20-26-54(96)27-21-46)74(106)92-30-10-17-64(92)72(104)84-43(2)73(105)93(44(3)95)53-25-22-48-12-4-5-13-49(48)34-53/h4-8,11-15,18-28,34,37-39,41-43,57-64,82,94,96H,9-10,16-17,29-33,35-36,40,77H2,1-3H3,(H,80,83)(H,84,104)(H,85,102)(H,86,97)(H,87,99)(H,88,98)(H,89,103)(H,90,101)(H,91,100)(H3,78,81,107)/t42-,43-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[acetyl(naphthalen-2-yl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[acetyl(naphthalen-2-yl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1485.07 g/mol, XLogP of 1.57, 34 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[acetyl(naphthalen-2-yl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 91363429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).